JAZL/ChemGist-CHON huggingface dataset:
Compound: CUMYL-THPINACA
SMILES: O=C(NC(c1ccccc1)(C)C)c2nn(CC3CCOCC3)c4c2cccc4
InChIKey: HINCNLQQLQFMRD-UHFFFAOYSA-N
Synonyms: CUMYL-THPINACA, 1400742-50-8, 6R5GTC3QVB, SGT-42, DTXSID401032565, N-(1-Methyl-1-phenylethyl)-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-indazole-3-carboxamide, N-(1-Methyl-1-phenylethyl)-1-[(tetrahydro-2H-pyran-4-yl)methyl]-1H-indazole-3-carboxamide, RefChem:1090801, DTXCID501517580, Cumyl-THPINACARM, Cumyl-THPINACA RM, UNII-6R5GTC3QVB, 1-(oxan-4-ylmethyl)-N-(2-phenylpropan-2-yl)indazole-3-carboxamide, SCHEMBL16173788, SCHEMBL30353001, AGC74250, NS00018059, N-(1-methyl-1-phenyl-ethyl)-1-(tetrahydropyran-4-ylmethyl)indazole-3-carboxamide, N-(2-phenylpropan-2-yl)-1-[(tetrahydro-2h-pyran-4-yl)methyl]-1h-indazole-3-carboxamide, 1H-INDAZOLE-3-CARBOXAMIDE, N-(1-METHYL-1-PHENYLETHYL)-1-((TETRAHYDRO-2H-PYRAN-4-YL)METHYL)-, N-(1-METHYL-1-PHENYLETHYL)-1-(TETRAHYDRO-2H-PYRAN-4-YL)METHYL-1H-INDAZOLE-3-CARBOXAMIDE
Theoretical properties:
molecular_formula: C23H27N3O2
molecular_weight: 377.5 g/mol
exact_mass: 377.21032711 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 28
topological_polar_surface_area: 56.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: CUMYL-THPINACA (also known as SGT-42) is an indazole-3-carboxamide based synthetic cannabinoid. CUMYL-THPINACA acts as a potent agonist for the cannabinoid receptors, with approximately 6x selectivity for CB1, having an EC50 of 0.1nM for human CB1 receptors and 0.59nM for human CB2 receptors.
Compound: Cumyl-PINACA
SMILES: O=C(NC(c1ccccc1)(C)C)c2nn(CCCCC)c3c2cccc3
InChIKey: LCBASRYREGWIJT-UHFFFAOYSA-N
Synonyms: Cumyl-PINACA, 1400742-15-5, 3N1P3KD3CV, SGT-24, 1-pentyl-N-(2-phenylpropan-2-yl)-1h-indazole-3-carboxamide, N-(1-methyl-1-phenylethyl)-1-pentyl-1H-indazole-3-carboxamide, DTXSID001019036, RefChem:926585, DTXCID301477031, CUMYL-PINACA (CRM), UNII-3N1P3KD3CV, 1-pentyl-N-(2-phenylpropan-2-yl)indazole-3-carboxamide, SCHEMBL16173752, SCHEMBL30353002, AGC74215, NS00101004, 1H-INDAZOLE-3-CARBOXAMIDE, N-(1-METHYL-1-PHENYLETHYL)-1-PENTYL-
Theoretical properties:
molecular_formula: C22H27N3O
molecular_weight: 349.5 g/mol
exact_mass: 349.215412493 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 46.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: AB-PINACA is a compound that was first identified as a component of synthetic cannabis products in Japan in 2012.
It was originally developed by Pfizer in 2009 as an analgesic medication.
AB-PINACA acts as a potent agonist for the CB1 receptor (Ki = 2.87 nM, EC50 = 1.2 nM) and CB2 receptor (Ki = 0.88 nM, EC50 = 2.5 nM) and fully substitutes for Δ9-THC in rat discrimination studies, while being 1.5x more potent.
There have been a number of reported cases of deaths and hospitalizations in relation to this synthetic cannabinoid.
Compound: Mdmb-chminaca
SMILES: O=C(N[C@H](C(=O)OC)C(C)(C)C)c1nn(CC2CCCCC2)c3c1cccc3
InChIKey: DGQMLBSSRFFINY-LJQANCHMSA-N
Synonyms: Mdmb-chminaca, 1185888-32-7, Mdmb(N)-chm, Z6EXBVG316, DTXSID001010034, L-Valine, N-((1-(cyclohexylmethyl)-1H-indazol-3-yl)carbonyl)-3-methyl-, methyl ester, Methyl 2-((1-(cyclohexylmethyl)-1H-indazole-3-carbonyl)amino)-3,3-dimethylbutanoate, N-((1-(Cyclohexylmethyl)-1H-indazol-3-yl)carbonyl)-3-methyl-L-valine, methyl ester, RefChem:926521, DTXCID201436450, N-((1-(Cyclohexylmethyl)-1H-indazol-3-yl)carbonyl)-3-methyl-L-valine methyl ester, UNII-Z6EXBVG316, methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethylbutanoate, N-[[1-(cyclohexylmethyl)-1H-indazol-3-yl]carbonyl]-3-methyl-L-valine,methylester, SCHEMBL30353005, methyl 2-(1-(cyclohexylmethyl)-1h-indazole-3-carboxamido)-3,3-dimethylbutanoate, MDMB-CHMINACA [NFLIS-DRUG], MFCD30718193, AKOS040748896, NS00017923, Methyl N-[1-(cyclohexylmethyl)-1H-indazole-3-carbonyl]-3-methyl-L-valinate, methyl (2S)-2-[[1-(cyclohexylmethyl)indazole-3-carbonyl]amino]-3,3-dimethyl-butanoate, methyl (2s)-2-{[1-(cyclohexylmethyl)-1h-indazole-3-carbonyl]amino}-3,3-dimethylbutanoate, (S)-MDMB-CHMINACA; N-?[[1-?(cyclohexylmethyl)-?1H-?indazol-?3-?yl]carbonyl]-?3-?methyl-?L-?valine,? methyl ester
Theoretical properties:
molecular_formula: C22H31N3O3
molecular_weight: 385.5 g/mol
exact_mass: 385.23654186 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 73.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MDMB-CHMINACA (also known as MDMB(N)-CHM) is an indazole-based synthetic cannabinoid that acts as a potent agonist of the CB1 receptor, and has been sold online as a designer drug. It was invented by Pfizer in 2008, and is one of the most potent cannabinoid agonists known, with a binding affinity of 0.0944 nM at CB1, and an EC50 of 0.330 nM. It is closely related to MDMB-FUBINACA, which caused at least 1000 hospitalizations and 40 deaths in Russia as consequence of intoxication.
Compound: 2c-Ip
SMILES: O(c1c(cc(OC)c(c1)CCN)C(C)C)C
InChIKey: XUGPCRRUMVWELT-UHFFFAOYSA-N
Synonyms: 2c-Ip, Jelena, 1498978-47-4, 4-Isopropyl-2,5-dimethoxyphenethylamine, 4TT057Y1ST, 2-(2,5-dimethoxy-4-propan-2-ylphenyl)ethanamine, UNII-4TT057Y1ST, Benzeneethanamine, 2,5-dimethoxy-4-(1-methylethyl)-, SCHEMBL29715076, DTXSID301032631, HY-168405, NS00017744, Q20706999, 2-(4-isopropyl-2,5-dimethoxyphenyl)ethan-1-amine, monohydrochloride
Theoretical properties:
molecular_formula: C13H21NO2
molecular_weight: 223.31 g/mol
exact_mass: 223.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 44.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2C-iP, also known as 4-isopropyl-2,5-dimethoxyphenethylamine or as Jelena or Momento, is a psychedelic drug of the phenethylamine and 2C families. It is taken orally. The drug was first described by 2011 and was encountered as a novel designer drug by 2018.
Compound: AB-PICA
SMILES: O=C(N[C@H](C(=O)N)C(C)C)c1c2c(cccc2)n(c1)CCCCC
InChIKey: GOLDNQQANLFVSP-KRWDZBQOSA-N
Synonyms: AB-PICA, BWQ0BJ2OGX, UNII-BWQ0BJ2OGX, 1801338-24-8, 1H-Indole-3-carboxamide, N-((1S)-1-(aminocarbonyl)-2-methylpropyl)-1-pentyl-, N-((1S)-1-(Aminocarbonyl)-2-methylpropyl)-1-pentyl-1H-indole-3-carboxamide, RefChem:108460, SCHEMBL30353011, DTXSID501032637, N-[(2s)-1-amino-3-methyl-1-oxobutan-2-yl]-1-pentyl-1h-indole-3-carboxamide
Theoretical properties:
molecular_formula: C19H27N3O2
molecular_weight: 329.4 g/mol
exact_mass: 329.21032711 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 77.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: AB-PICA is a potent agonist for the CB1 receptor (EC50 = 12 nM) and CB2 receptor (EC50 = 12 nM).
Compound: 3-AMINO-9-ETHYLCARBAZOLE
SMILES: n1(c2c(cc(N)cc2)c3c1cccc3)CC
InChIKey: OXEUETBFKVCRNP-UHFFFAOYSA-N
Synonyms: 3-AMINO-9-ETHYLCARBAZOLE, 132-32-1, 9-Ethyl-9H-carbazol-3-amine, 3-Amino-N-ethylcarbazole, 9H-Carbazol-3-amine, 9-ethyl-, Carbazole, 3-amino-9-ethyl-, 8Q2BG27JBU, DTXSID1030319, 9-ethyl-3-carbazolamine, NSC-67709, DTXCID5055, RefChem:497512, 205-057-7, 9-Ethylcarbazol-3-amine, MFCD00004964, 9-ethyl-9H-carbazol-3-ylamine, 9-ethylcarbazole-3-ylamine, AEC, 50X, EN300-20033, WLN: T B656 HNJ DZ H2, 9-Ethylcarbazol-3-ylamine, 3-amino-9-ethylcarbazole, tech., 90%, CAS-132-32-1, SMR000017024, HSDB 4108, 3-amino-9-ethylcabazole, EINECS 205-057-7, NSC 67709, UNII-8Q2BG27JBU, BRN 0174969, AI3-50580, 9-ethyl-3-carbazolylamine, NCIOpen2_003471, Oprea1_198966, Oprea1_584611, SCHEMBL37700, 4-22-00-04936 (Beilstein Handbook Reference), MLS000080736, MLS000102910, BIDD:GT0028, SCHEMBL869763, CHEMBL327035, IFLab1_003889, orb2939893, SCHEMBL29357684, OXEUETBFKVCRNP-UHFFFAOYSA-, 3-Amino-9-ethylcarbazole, tablet, 9-Ethyl-9H-carbazol-3-amine #, CHEBI:122149, BDBM626079, HMS1423A17, HMS2182N09, NSC67709, NSC96640, Tox21_202398, Tox21_303548, 3-Amino-9-ethylcarbazole, Technical, BBL009278, MSK001802, NSC-96640, SBB000498, STK835258, AKOS000119667, BS-4192, CCG-202922, CS-W015102, EA00384, EBC-615287, HY-W014386, 3-AMINO-9-ETHYLCARBAZOLE [HSDB], NCGC00064254-03, NCGC00257477-01, NCGC00259947-01, ST031682, SY057088, 3-Amino-9-ethylcarbazole, >=95%, powder, A1508, A2167, EU-0066617, NS00024205, F16805, AE-508/36396054, F065079, SR-01000597194, SR-01000597194-1, Q21099619, F0848-0399, 3-Amino-9-ethylcarbazole, for HPLC derivatization, >=97.0% (HPLC), InChI=1/C14H14N2/c1-2-16-13-6-4-3-5-11(13)12-9-10(15)7-8-14(12)16/h3-9H,2,15H2,1H3
Theoretical properties:
molecular_formula: C14H14N2
molecular_weight: 210.27 g/mol
exact_mass: 210.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 31 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystalline compound
color: Crystalline compound
melting_point: 208 to 212 °F (NTP, 1992)
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
Descriptions:
pubchem: 9-ethyl-3-carbazolamine is a member of carbazoles.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Amino-9-ethylcarbazole (AEC) is a chemical compound commonly used as a chromogenic substrate in immunohistochemistry, specifically for visualizing sections stained with HRP-conjugated secondary antibodies. After the chromogenic oxidation reaction catalyzed by HRP, a red water-insoluble precipitate is formed in situ, visualizing the location of the antigen detected by the HRP-conjugated antibody. The resulting stained section can be destained by organic solvents in which the red precipitate is soluble.
Compound: Trimethylacetaldehyde
SMILES: O=CC(C)(C)C
InChIKey: FJJYHTVHBVXEEQ-UHFFFAOYSA-N
Synonyms: Trimethylacetaldehyde, 630-19-3, PIVALALDEHYDE, Pivaldehyde, 2,2-Dimethylpropanal, 2,2-Dimethylpropionaldehyde, Neopentanal, Pivalic aldehyde, NEOPENTALDEHYDE, SSC20260QW, alpha,alpha-Dimethylpropionaldehyde, NSC-22043, DTXSID2060888, CHEBI:141557, RefChem:174620, DTXCID3043609, 211-134-6, Propanal, 2,2-dimethyl-, MFCD00006962, tert-Valeraldehyde, NSC 22043, .alpha.,.alpha.-Dimethylpropionaldehyde, Pivalaldehyde-d9, Trimethyl acetaldehyde, alpha,alpha-Dimethylpropanal, pivalaldeyde, UNII-SSC20260QW, tert-pentanal, EINECS 211-134-6, trimethylacetoaldehyde, trirnethylacetaldehyde, trimethyl-acetaldehyde, tert-C4H9CHO, 2,2-dimethylpropanone, AI3-33229, TRIETHYLACETALDEHYDE, PIVALALDEHYDE [MI], SCHEMBL2618, SCHEMBL2619, Trimethylacetaldehyde, 96%, 2,2-dimethyl-propionaldehyde, SCHEMBL120889, orb3023801, SCHEMBL6049824, .alpha.,.alpha.-Dimethylpropanal, NSC22043, QDA13714, STR05593, AKOS009143619, FP27086, NS00035256, P0847, EN300-53815, D78124, F095838, Q2097441, InChI=1/C5H10O/c1-5(2,3)4-6/h4H,1-3H, F2191-0164, Trimethylacetaldehyde;2,2-Dimethylpropanal Pivalic aldehyde
Theoretical properties:
molecular_formula: C5H10O
molecular_weight: 86.13 g/mol
exact_mass: 86.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 71.2 [mmHg]
Descriptions:
pubchem: 2,2-dimethylpropanal is a member of the class of propanals that is propanal substituted by two methyl groups at position 2. It is a member of propanals and a 2-methyl-branched fatty aldehyde.
chebi: A member of the class of propanals that is propanal substituted by two methyl groups at position 2.
wikipedia: Pivaldehyde is an organic compound, more specifically an aldehyde. Shown in the infobox image is a line-angle representation of this organic aldehyde, whose systematic name, 2,2-dimethylpropanal, is based on the longest carbon chain (three carbon atoms), ending in "-al" to indicate the aldehyde functionality, and where another descriptive synonym is trimethylacetaldehyde. Pivaldehyde is an example of an aldehyde attached to a sterically bulky alkyl group, the tertiary butyl group (carbon attached to with 3 methyl groups).
Compound: Testosterone Caproate
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCCCC)CC4)(C)CC3)CC2)(C)CC1
InChIKey: WIGTZVOQGIFMAV-BKWLFHPQSA-N
Synonyms: Testosterone Caproate, 10312-45-5, TESTOSTERONE HEXANOATE, UNII-7CC0L7J83H, 7CC0L7J83H, 17beta-Hydroxyandrost-4-en-3-one hexanoate, EINECS 233-690-9, TESTOSTERONE, HEXANOATE, [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate, TESTOSTERONE 17-CAPROATE, TESTOSTERONE CAPROATE [WHO-DD], TESTOSTERONE CAPRYLATE [NFLIS-DRUG], 3-OXOANDROST-4-EN-17BETA-YL HEXANOATE, 3-OXOANDROST-4-EN-17.BETA.-YL HEXANOATE, 17.BETA.-HYDROXYANDROST-4-EN-3-ONE HEXANOATE, TESTOSTERONE ENANTATE IMPURITY B [EP IMPURITY], (17.BETA.)-17-((1-OXOHEXYL)OXY)ANDROST-4-EN-3-ONE, ANDROST-4-EN-3-ONE, 17-((1-OXOHEXYL)OXY)-, (17.BETA.)-, ((8R,9S,10R,13S,14S,17S)-10,13-DIMETHYL-3-OXO-1,2,6,7,8,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA(A)PHENANTHREN-17-YL) HEXANOATE, TESTOSTERONE CAPRYLATE (NFLIS-DRUG), TESTOSTERONE ENANTATE IMPURITY B (EP IMPURITY), RefChem:188327, Androst-4-en-3-one, 17-((1-oxohexyl)oxy)-, (17beta)-, (17BETA)-17-((1-OXOHEXYL)OXY)ANDROST-4-EN-3-ONE, WIGTZVOQGIFMAV-UHFFFAOYSA-N, 3-oxoandrost-4-en-17-yl hexanoate, Testosterone Impurity N7, Testosterone caproate CRS, SCHEMBL14694447, DTXSID10908205, Testosterone enanthate Impurity 1, FH177347, NS00055244, Q27268062, (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl hexanoate, Testosterone Enantate Imp. B (EP), Testosterone Isocaproate Imp. E (EP), (17beta)-17-[(1-Oxohexyl)oxy]androst-4-en-3-one, Androst-4-en-3-one, 17-[(1-oxohexyl)oxy]-, (17beta)-, 17beta-Hydroxyandrost-4-en-3-one hexanoate, Testosterone caproate, Testosterone, hexanoate (6CI,7CI,8CI), 3-Oxoandrost-4-en-17beta-yl Hexanoate, Testosterone 17-caproate
Theoretical properties:
molecular_formula: C25H38O3
molecular_weight: 386.6 g/mol
exact_mass: 386.28209507 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 43.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Testosterone caproate (TCa), also known as testosterone hexanoate, is an androgen and anabolic steroid and a testosterone ester that is no longer marketed. It was formerly available as a component of Omnadren 250, along with testosterone isocaproate, testosterone phenylpropionate, and testosterone propionate, but this formulation has since been discontinued.
Compound: 5-Hydroxycytosine
SMILES: O=c1ncc(O)c([nH]1)N
InChIKey: NLLCDONDZDHLCI-UHFFFAOYSA-N
Synonyms: 5-Hydroxycytosine, 13484-95-2, P72XNU89LE, 6-Amino-5-hydroxy-2(1H)-pyrimidinone, 2(1H)-Pyrimidinone, 4-amino-5-hydroxy-, RefChem:913821, 2,5-Pyrimidinedione, 4-amino-1,6-dihydro-, 75321-30-1, 6-amino-5-hydroxy-1H-pyrimidin-2-one, 4-Aminopyrimidine-2,5-diol, Cytosine, 5-hydroxy-, 5-hydroxy-cytosine, 2(1H)-Pyrimidinone, 6-amino-5-hydroxy-; 2(1H)-Pyrimidinone, 4-amino-5-hydroxy- (9CI); Cytosine, 5-hydroxy- (7CI,8CI); 6-Amino-5-hydroxy-2(1H)-pyrimidinone; 5-Hydroxycytosine, 4-Amino-5-hydroxy-2(1H)-pyrimidinone, UNII-P72XNU89LE, 2(1H)-Pyrimidinone, 4-amino-5-hydroxy- (9CI), SCHEMBL65897, SCHEMBL3166078, SCHEMBL8553831, SCHEMBL20529713, DTXSID00928775, AKOS006342092, 6-Imino-1,6-dihydropyrimidine-2,5-diol, 2(1H)-Pyrimidinone, 6-amino-5-hydroxy-, DB-296140, 2(1H)-Pyrimidinone,4-amino-5-hydroxy-(9ci)
Theoretical properties:
molecular_formula: C4H5N3O2
molecular_weight: 127.10 g/mol
exact_mass: 127.038176411 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 87.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-Hydroxycytosine is an oxidized form of cytosine that is associated with an increased frequency of C to T transition mutations, with some C to G transversions. It does not distort the DNA molecule and is readily bypassed by replicative DNA polymerases.
It has been shown in vitro to miscode for adenine.
5-hydroxycytosine is imperative for parallel DNA triplex formation, explaining why parallel triplexes form only at pH 6 and below.
Compound: 20636-41-3
SMILES: Oc1nc(O)c(O)cn1
InChIKey: OFJNVANOCZHTMW-UHFFFAOYSA-N
Synonyms: 20636-41-3, 5-hydroxy-2,4(1H,3H)-pyrimidinedione, 5-hydroxy-1H-pyrimidine-2,4-dione, Pyrimidine-2,4,5-triol, 2,4(1H,3H)-Pyrimidinedione, 5-hydroxy-, 5-Hydroxyazouracil, MLS000736897, 5-oxidanyl-1~{H}-pyrimidine-2,4-dione, 5-hydroxy-uracil, ODF, EINECS 243-932-5, Fluorouracil Impurity 40, 2,4,5-Pyrimidinetriol #, SCHEMBL48366, SCHEMBL149516, SCHEMBL546180, SCHEMBL546181, 5-hydroxy-1,2,3,4-tetrahydropyrimidine-2,4-dione, SCHEMBL4512381, SCHEMBL6573722, CHEMBL1561505, SCHEMBL14554721, DTXSID30174667, HMS2268J20, ALBB-022594, NSC90431, 2,3H)-Pyrimidinedione, 5-hydroxy-, NSC 90431, SBB059277, AKOS005254881, AKOS006228120, FS-5176, 5-Hydroxy-2,4(1H,3H)-pyrimidinedion, 5-hydroxyprimidine-2,4(1H,3H)-dione, NCGC00246899-01, SMR000528414, CS-0205379, I0310, NS00051452, pyrimidine-2,4(1H,3H)-dione, 5-hydroxy-, ST50827527, A12566, Q21099624, InChI=1/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9
Theoretical properties:
molecular_formula: C4H4N2O3
molecular_weight: 128.09 g/mol
exact_mass: 128.02219199 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 78.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-hydroxyuracil is a hydroxypyrimidine. It is functionally related to a uracil.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Copper Harbor is an unincorporated community and census-designated place (CDP) located in Keweenaw County in the U.S. state of Michigan. It is located within Grant Township. The population of the CDP was 136 as of the 2020 census.
The community is located at the northern tip of the Keweenaw Peninsula and is the northernmost permanently populated community in the state. Due to its natural environment and surroundings, which include Fort Wilkins Historic State Park, Copper Harbor is marketed as an all-season tourist destination.
Compound: Q21099625
SMILES: O=C1N=C(N)C(O)C(N1)O
InChIKey: KJFJEAILAVCIQJ-UHFFFAOYSA-N
Synonyms: Q21099625, 2(1H)-Pyrimidinone, 4-amino-5,6-dihydro-5,6-dihydroxy-
Theoretical properties:
molecular_formula: C4H7N3O3
molecular_weight: 145.12 g/mol
exact_mass: 145.04874109 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: HISTIDINE Impurity1
SMILES: O=C1N=C(CC(N)C(=O)O)C=N1
InChIKey: MWUSZYAURGSGRY-UHFFFAOYSA-N
Synonyms: HISTIDINE Impurity1, SCHEMBL2034848, 2-amino-3-(2-oxoimidazol-4-yl)propanoic acid
Theoretical properties:
molecular_formula: C6H7N3O3
molecular_weight: 169.14 g/mol
exact_mass: 169.04874109 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: uracil glycol
SMILES: O=C1NC(=O)C(O)C(N1)O
InChIKey: NHOKUDODDWSIAJ-UHFFFAOYSA-N
Synonyms: uracil glycol, 5,6-dihydroxy-5,6-dihydrouracil, DTXSID601336141, 20433-38-9, Ug cpd, RefChem:193176, DTXCID70860173, 5,6-DIHYDROXY-1,3-DIAZINANE-2,4-DIONE, SCHEMBL48373, AKOS006346869
Theoretical properties:
molecular_formula: C4H6N2O4
molecular_weight: 146.10 g/mol
exact_mass: 146.03275668 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 98.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Uracil glycol is a major oxidation product of cytosine in DNA. It can be readily bypassed by E. coli DNA polymerase I (unlike thymine glycol) and be a potent premutagenic lesion.
Compound: Thymine glycol
SMILES: O=C1NC(=O)C(O)(C)C(N1)O
InChIKey: GUKSGXOLJNWRLZ-UHFFFAOYSA-N
Synonyms: Thymine glycol, 2943-56-8, Glycolthymine, 5,6-Dihydroxy-5,6-dihydrothymine, 5,6-dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione, CHEBI:29128, DTXSID601317323, RefChem:933045, 5,6-dihydroxydihydrothymine, DTXCID50221324, Thy glycol, 5,6-dihydroxy-5-methyl-1,3-diazinane-2,4-dione, HYDROURACIL, 5,6-DIHYDROXY-5-METHYL-, 5-methyl-4,5-dihydropyrimidine-2,4,5,6-tetrol, SCHEMBL48043, 5,6-Dihydroxydihydro-thymine, SCHEMBL8554929, GUKSGXOLJNWRLZ-UHFFFAOYSA-N, 2,4(1H,3H)-Pyrimidinedione, dihydro-5,6-dihydroxy-5-methyl-, 2,4-(1H,3H)-Pyrimidinedione, dihydro-5,6-dihydroxy-5-methyl-, AKOS006373640, Q21099627, 5,6-Dihydroxy-5-methyldihydro-2,4(1H,3H)-pyrimidinedione #, 5,6-Dihydroxy-5-methyldihydropyrimidine-2,4(1H,3H)-dione;
Theoretical properties:
molecular_formula: C5H8N2O4
molecular_weight: 160.13 g/mol
exact_mass: 160.04840674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 98.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Thymine glycol is a hydroxypyrimidine. It is functionally related to a thymine.
wikipedia: Thymine glycol (5,6-dihydroxy-5,6-dihydrothymine) is one of the principal DNA lesions that can be induced by oxidation and ionizing radiation.