JAZL/ChemGist-CHON huggingface dataset:
Compound: ACETYLENE
SMILES: C#C
InChIKey: HSFWRNGVRCDJHI-UHFFFAOYSA-N
Synonyms: ACETYLENE, Ethyne, Narcylen, Ethine, Acetylen, Vinylene, 74-86-2, OC7TV75O83, DTXSID6026379, CHEBI:27518, acetylene;ethyne, RefChem:109145, DTXCID906379, 200-816-9, Azetylen, C2H2, Ethin, CH#CH, HC#CH, ACETYLENE (1,2-13C2), ACETYLENE (D1), [CH(CH)], Ethenylene, HSDB 166, EINECS 200-816-9, UN1001, UNII-OC7TV75O83, Dicarbon, Welding Gas, Acetylene, dissolved, Carbon (C2), Acetylene [WHO-DD], ACETYLENE [MI], ACETYLENE [HSDB], SCHEMBL428, EC 200-816-9, SCHEMBL3626, SCHEMBL65316, CHEMBL116336, c0526, UN 1001, 60382-96-9, NS00001585, C01548, Acetylene, dissolved [UN1001]  [Flammable gas], Q133145, Q3591986
Theoretical properties:
molecular_formula: C2H2
molecular_weight: 26.04 g/mol
exact_mass: 26.0156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 2
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless gas ... [Note: Shipped under pressure dissolved in acetone]
color: Colorless gas ... [Note: Shipped under pressure dissolved in acetone]
odor: Not unpleasant odor unless impure (due to phosphine)
boiling_point: -119 °F at 760 mmHg (USCG, 1999)
melting_point: -119 °F (Sublimes) (NIOSH, 2024)
density: 0.613 at -112 °F (USCG, 1999) - Less dense than water; will float
solubility: 2 % (NIOSH, 2024)
flash_point: 0 °F
vapor_pressure: 44.2 atm (NIOSH, 2024)
Descriptions:
pubchem: Acetylene is a gas molecular entity, an alkyne and a terminal acetylenic compound.
chembl: ETHYNE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Acetylene (systematic name: ethyne) is a chemical compound with the formula C2H2 and structure HC≡CH. It is a hydrocarbon and the simplest alkyne. This colorless gas is widely used as a fuel and a chemical building block. It is unstable in its pure form and thus is usually handled as a solution. Pure acetylene is odorless, but commercial grades usually have a marked odor due to impurities such as divinyl sulfide and phosphine.
As an alkyne, acetylene is unsaturated because its two carbon atoms are bonded together in a triple bond. The carbon–carbon triple bond places all four atoms in the same straight line, with CCH bond angles of 180°. The triple bond in acetylene results in a high energy content that is released when acetylene is burned.
Compound: ascobic-acid
SMILES: O=C1OC([C@@H](O)CO)C(=C1O)O
InChIKey: CIWBSHSKHKDKBQ-SZSCBOSDSA-N
Synonyms: ascobic-acid, SCHEMBL679585, AKOS015960763, AC-12290
Theoretical properties:
molecular_formula: C6H8O6
molecular_weight: 176.12 g/mol
exact_mass: 176.03208797 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The <small>L</small>-enantiomer of ascorbic acid and conjugate acid of <small>L</small>-ascorbate.
Compound: Pentyl nitrite
SMILES: O=NOCCCCC
InChIKey: CSDTZUBPSYWZDX-UHFFFAOYSA-N
Synonyms: Pentyl nitrite, 463-04-7, n-Amyl nitrite, n-Pentyl nitrite, Nitrous acid, pentyl ester, Pentyl alcohol, nitrite, H2HUX79FYK, DTXSID3024522, DTXCID804522, CHEBI:55344, RefChem:1094570, 207-332-7, MFCD00036132, Pentylnitrite, nitrous acid pentyl ester, CCRIS 763, EINECS 207-332-7, UNII-H2HUX79FYK, BRN 1701241, 1-Pentyl Nitrite; Nitramyl; n-Amyl Nitrite; n-Pentyl Nitrite, n-pentylnitrite, AI3-25184, amyl 1 nitrite, NITRITE DE PENTYLE, Pentyl nitrite, AldrichCPR, SCHEMBL34065, 4-01-00-01644 (Beilstein Handbook Reference), CHEMBL3188202, HSDB 8468, Tox21_202898, EBC-26048, STL268844, AKOS015853631, DB01612, NCGC00260444-01, CAS-463-04-7, LS-13085, A0455, NS00031596, D88264, Q412350, Z1255461260
Theoretical properties:
molecular_formula: C5H11NO2
molecular_weight: 117.15 g/mol
exact_mass: 117.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 8
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellowish liquid
color: Yellowish liquid
odor: Peculiar ethereal, fruity odor
boiling_point: 104.5 °C
density: 0.8817 g/cu cm at 20 °C
solubility: Slightly soluble in water
vapor_pressure: 3.97 mm Hg at 25 °C
Descriptions:
pubchem: N-pentyl nitrite is a nitrite ester having n-pentyl as the alkyl group. It has a role as a vasodilator agent.
chebi: A nitrite ester having n-pentyl as the alkyl group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pentyl nitrite is a chemical compound with the molecular formula, classified as an alkyl nitrite, used as an antihypertensive medicine. It is also used to treat cyanide poisoning.
It is one of possible active ingredients for a recreational drug known as poppers.
Compound: Amygdaloside
SMILES: O1[C@@H](OC(C#N)c2ccccc2)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)O
InChIKey: XUCIJNAGGSZNQT-SWRVSKMJSA-N
Synonyms: Amygdaloside, 96420-61-0, C20H27NO11, 2-phenyl-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)acetonitrile, 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile, D-Amygdalin hydrate, DL-Amygdalin, 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile, D(-)-Amygdalin, MFCD00866428, Spectrum_001192, Spectrum2_000904, Spectrum3_001534, Spectrum4_001750, Spectrum5_000580, BSPBio_002948, KBioGR_002200, KBioSS_001672, DivK1c_000106, SCHEMBL131407, SPECTRUM1502244, SPBio_000748, CHEMBL515712, HMS500F08, KBio1_000106, KBio2_001672, KBio2_004240, KBio2_006808, KBio3_002448, NINDS_000106, DTXSID001031434, HMS1921N18, CCG-39554, STL564520, AKOS032949559, SDCCGMLS-0066722.P001, IDI1_000106, NCGC00178377-01, NCGC00178377-02, NCGC00178377-08, Amygdalin, from apricot kernels, >=99%, AS-14698, Amygdalin, BioXtra, >=97.0% (HPLC), D-Amygdalin 100 microg/mL in Acetonitrile, A0443, 6-O-BETA-D-GLUCOSIDO-BETA-D-GLUCOSIDE, SR-05000002154, SR-05000002154-2, BRD-A59552297-001-02-5, BRD-A59552297-001-03-3, Q27103225, {[6-O-(beta-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}(phenyl)acetonitrile, Benzeneacetonitrile, alpha-[(6-O-.beta.-D-glucopyransoyl-.beta.-D-glucopyranosyl)oxy]-, (RS)-
Theoretical properties:
molecular_formula: C20H27NO11
molecular_weight: 457.4 g/mol
exact_mass: 457.15841068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 7
heavy_atom_count: 32
topological_polar_surface_area: 202 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Amygdalin is a cyanogenic glycoside, a gentiobioside and a disaccharide derivative. It has a role as a plant metabolite. It is functionally related to a prunasin.
chembl: VITAMIN B17 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: bicarbonate
SMILES: O=C(O)[O-]
InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-M
Synonyms: bicarbonate, Hydrogen carbonate, Bicarbonate ion, 71-52-3, Hydrogencarbonate, Carbonate, hydrogen, HCO3-, Monohydrogen carbonate, Bicarbonate ions, Acid carbonate, UNII-HN1ZRA3Q20, HN1ZRA3Q20, Hydrogen carbonate ion, hydrogencarbonate(1-), HCO3, hydrogentrioxocarbonate(IV), hydrogentrioxocarbonate(1-), hydroxidodioxidocarbonate(1-), DTXSID2049921, hydrogen(trioxidocarbonate)(1-), CHEBI:17544, HCO3(-), CO3-2, CO32-, BICARBONATE (MART.), BICARBONATE [MART.], Carbonate (HCO31-), Carbonate ion (HCO31-), (CO2(OH))(-), [CO2(OH)](-), RefChem:54539, DTXCID8029818, Bicarbonate (HCO3-), Bicarbonate ion (HCO31-), Hydrogen carbonate (HCO3-), Bicarbonate anion, Hydrogen carbonate anion, Bicarbonates, HYDROXYFORMATE, Carbonate, hydrogen(8CI,9CI), BCT, hydrogen-carbonate, 524 - Carbonated water, Carbonic acid, ion(1-), BICARBONATE [VANDF], 59 - Bottled Mineral Water, 102 - Bottled Mineral Water, CHEMBL363707, BDBM26986, STL483238, DB-230528, NS00007901, C00288, Q409202, Q27110034
Theoretical properties:
molecular_formula: CHO3-
molecular_weight: 61.017 g/mol
exact_mass: 60.992568890 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 60.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydrogencarbonate is the carbon oxoanion resulting from the removal of a proton from carbonic acid. It has a role as a cofactor, a mouse metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a human metabolite. It is a conjugate base of a carbonic acid. It is a conjugate acid of a carbonate.
chebi: The carbon oxoanion resulting from the removal of a proton from carbonic acid.
wikipedia: In inorganic chemistry, bicarbonate (American English:  ; IUPAC-recommended nomenclature: hydrogencarbonate) is an intermediate form in the deprotonation of carbonic acid. It is a polyatomic anion with the chemical formula HCO−3.
Bicarbonate serves a crucial biochemical role in the physiological pH buffering system.
The term "bicarbonate" was coined in 1814 by the English chemist William Hyde Wollaston. The name lives on as a trivial name.
Compound: cyanide
SMILES: N#[C-]
InChIKey: XFXPMWWXUTWYJX-UHFFFAOYSA-N
Synonyms: cyanide, CYANIDE ION, Isocyanide, 57-12-5, Cyanide anion, Nitrile anion, Cyanide ions, Cyanide(1-) ion, iminomethanide, Cyanide(1-), Cyanure, Carbon nitride ion (CN1-), Prussiate, OXN4E7L11K, DTXSID6023991, CHEBI:17514, HYDROCYANIC ACID, ION(1-), methylidyneazanidyl, RefChem:1082356, DTXCID203991, CHEBI:35353, MFCD00468042, CN-, Cyanure [French], Cyanides, Cyanide (anion), Cyanide (CN(sup 1-)), RCRA waste number P030, Hydrocyanic acid, ion(1-)-, Carbon nitride ion (CN(sup 1-)), UN1935, RCRA waste no. P030, UNII-OXN4E7L11K, BRN 1900509, isonitrile, Zyanid, nitridocarbonate(1-), Cyanide with potassium salt, CHEMBL186374, BDBM26984, CN(-), CN(-1), NCGC00188964-01, 17B - Total Phenol, Cyanide and Sulfate, NS00001590, C00177, Q185076, Cyanide, Ion chromatography standard solution, Specpure, CN- 1000 microgram/ml, 373-51-3, CN?
Theoretical properties:
molecular_formula: CN-
molecular_weight: 26.017 g/mol
exact_mass: 26.003074004 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 2
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyanide is a pseudohalide anion that is the conjugate base of hydrogen cyanide. It has a role as an EC 1.9.3.1 (cytochrome c oxidase) inhibitor. It is a conjugate base of a hydrogen cyanide and a hydrogen isocyanide.
chebi: A pseudohalide anion that is the conjugate base of hydrogen cyanide.
wikipedia: In chemistry, cyanide (from Greek  kyanos 'dark blue') is an inorganic chemical compound that contains a C≡N functional group. This group, known as the cyano group, consists of a carbon atom triple-bonded to a nitrogen atom.
Ionic cyanides contain the cyanide anion −C≡N. This anion is extremely toxic and causes cyanide poisoning. Soluble cyanide salts such as sodium cyanide (NaCN), potassium cyanide (KCN) and tetraethylammonium cyanide ([(CH3CH2)4N]CN) are also highly toxic.
Covalent cyanides contain the −C≡N group, and are usually called nitriles if the group is linked by a single covalent bond to carbon atom. For example, in acetonitrile CH3−C≡N, the cyanide group is bonded to methyl −CH3. In tetracyanomethane C(−C≡N)4, four cyano groups are bonded to carbon. Although nitriles generally do not release cyanide ions, the cyanohydrins do and are thus toxic. The cyano group may be covalently bonded to atoms other than carbon, e.g., in cyanogen azide N3−C≡N, phosphorus tricyanide P(−C≡N)3 and trimethylsilyl cyanide (CH3)3Si−C≡N.
Hydrogen cyanide, or H−C≡N, is a highly volatile toxic liquid that is produced on a large scale industrially. It is obtained by acidification of cyanide salts.
Compound: carbonate
SMILES: O=C([O-])[O-]
InChIKey: BVKZGUZCCUSVTD-UHFFFAOYSA-L
Synonyms: carbonate, CARBONATE ION, 3812-32-6, Carbonate ions, Karbonat, UNII-7UJQ5OPE7D, 7UJQ5OPE7D, trioxidocarbonate(2-), CO3(2-), CHEBI:41609, DTXSID70872973, CO3, (CO3)(2-), [CO3](2-), RefChem:6627, DTXCID90820491, Carbonates, CARBONATE [WHO-DD], CHEMBL180485, BDBM26987, STL264244, AKOS022141799, DB14531, NS00076476, Q27104479
Theoretical properties:
molecular_formula: CO3-2
molecular_weight: 60.009 g/mol
exact_mass: 59.984743858 g/mol
formal_charge: -2
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 63.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Carbonate is a carbon oxoanion. It is a conjugate base of a hydrogencarbonate.
wikipedia: A carbonate is a salt of carbonic acid, (H2CO3), characterized by the presence of the carbonate ion, a polyatomic ion with the formula CO2−3. The word "carbonate" may also refer to a carbonate ester, an organic compound containing the carbonate group O=C(−O−)2.
The term is also used as a verb, to describe carbonation: the process of raising the concentrations of carbonate and bicarbonate ions in water to produce carbonated water and other carbonated beverages – either by the addition of carbon dioxide gas under pressure or by dissolving carbonate or bicarbonate salts into the water.
In geology and mineralogy, the term "carbonate" can refer both to carbonate minerals and carbonate rock (which is made of chiefly carbonate minerals), and both are dominated by the carbonate ion, CO2−3. Carbonate minerals are extremely varied and ubiquitous in chemically precipitated sedimentary rock. The most common are calcite or calcium carbonate, CaCO3, the chief constituent of limestone (as well as the main component of mollusc shells and coral skeletons); dolomite, a calcium-magnesium carbonate CaMg(CO3)2; and siderite, or iron(II) carbonate, FeCO3, an important iron ore. Sodium carbonate ("soda" or "natron"), Na2CO3, and potassium carbonate ("potash"), K2CO3, have been used since antiquity for cleaning and preservation, as well as for the manufacture of glass. Carbonates are widely used in industry, such as in iron smelting, as a raw material for Portland cement and lime manufacture, in the composition of ceramic glazes, and more. New applications of alkali metal carbonates include thermal energy storage and use as catalysts and electrolytes both in molten carbonate fuel cells and in electrosynthesis of H2O2 in aqueous media.
Compound: hydroxide
SMILES: [OH-]
InChIKey: XLYOFNOQVPJJNP-UHFFFAOYSA-M
Synonyms: hydroxide, hydroxide ion, hydroxyl ion, 14280-30-9, oxidanide, 9159UV381P, DTXSID8074281, CHEBI:16234, Hydroxide Ions, RefChem:98, OHTrust Nano Ion Water, OHTrust Mouth And Nasal Relief, DTXCID0034649, Hydroxide anion, Hydroxyl anion, Hydroxy ion, Hydroxy anion, Hydroxide(1-), Hydroxide ion(1-), hydridooxygenate(1-), Hydroxyl ion (OH1-), OH-, OH, a hydroxyl group, Hydroxyl, ion, UNII-9159UV381P, water ion(1-), HYDROXY, water, ion(1-), Oxygen ion (O1-), Hydroxide (8CI,9CI), OH(-), DB14522, C01328, Q199877, Q27109967, HO-
Theoretical properties:
molecular_formula: HO-
molecular_weight: 17.007 g/mol
exact_mass: 17.002739651 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 1
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydroxide is an oxygen hydride. It has a role as a mouse metabolite. It is a conjugate base of a water.
wikipedia: Hydroxide is a diatomic anion with chemical formula OH−. It consists of an oxygen and hydrogen atom held together by a single covalent bond, and carries a negative electric charge. It is an important but usually minor constituent of water. It functions as a base, a ligand, a nucleophile, and a catalyst. The hydroxide ion forms salts, some of which dissociate in aqueous solution, liberating solvated hydroxide ions. Sodium hydroxide is a multi-million-ton per annum commodity chemical.
The corresponding electrically neutral compound HO• is the hydroxyl radical. The corresponding covalently bound group −OH of atoms is the hydroxy group.
Both the hydroxide ion and hydroxy group are nucleophiles and can act as catalysts in organic chemistry.
Many inorganic substances which bear the word hydroxide in their names are not ionic compounds of the hydroxide ion, but covalent compounds which contain hydroxy groups.
SMILES: C(\C=C\C=C(\CCC=C(C)C)/C)(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)\C)/C
InChIKey: OAIJSZIZWZSQBC-CBEQXLMWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An acyclic carotene that is lycopene having a <i>cis</i>-double bond at position 9.
Compound: nitronium
SMILES: O=[N+]=O
InChIKey: OMBRFUXPXNIUCZ-UHFFFAOYSA-N
Synonyms: nitronium, RefChem:1092470, DTXCID801323623, DTXSID60893596, dioxidonitrogen(1+), 2NO, nitronium ion, Nitryl cation, Oxoazane oxide #, N2O+, NO2+, SCHEMBL29355209, CHEBI:29424, OMBRFUXPXNIUCZ-UHFFFAOYSA-N, (NO2)(+), Q418329
Theoretical properties:
molecular_formula: NO2+
molecular_weight: 46.006 g/mol
exact_mass: 45.992903243 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 35.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dioxidonitrogen(1+) is a nitrogen oxide.
wikipedia: The nitronium ion, [NO2]+, is a cation. It is an onium ion because its nitrogen atom has +1 charge, similar to ammonium ion [NH4]+. It is created by the removal of an electron from the paramagnetic nitrogen dioxide molecule NO2, or the protonation of nitric acid HNO3 (with removal of H2O).
It is stable enough to exist in normal conditions, but it is generally reactive and used extensively as an electrophile in the nitration of other substances. The ion is generated in situ for this purpose by mixing concentrated sulfuric acid and concentrated nitric acid according to the equilibrium:

H2SO4 + HNO3 → HSO−4 + [NO2]+ + H2O
Compound: Trioxidan-1-ide
SMILES: [O+]([O-])[O-]
InChIKey: QOHPWKJMIUDENU-UHFFFAOYSA-N
Synonyms: Trioxidan-1-ide, Q424253
Theoretical properties:
molecular_formula: HO3-
molecular_weight: 49.006 g/mol
exact_mass: 48.992568890 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Purine
SMILES: n1c2nc[nH]c2cnc1
InChIKey: KDCGOANMDULRCW-UHFFFAOYSA-N
Synonyms: Purine, 7H-Purine, 120-73-0, 1H-Purine, beta-Purine, Purine base, NSC-753, W60KTZ3IZY, NSC753, DTXSID5074470, CHEBI:17258, CHEBI:35586, CHEBI:35589, RefChem:870371, DTXCID1033539, CHEBI:35584, 204-421-2, 9H-Purine, 149297-77-8, Isopurine, 7H-Imidazo(4,5-d)pyrimidine, Imidazo(4,5-d)pyrimidine, 3H-purine, 9H-Purine (VAN), 3,5,7-TRIAZAINDOLE, 7H-Purine (9CI), NSC 753, MFCD00079221, 6H-Imidazo(4,5-d)pyrimidine, purine-ring, .beta.-Purine, X 128, 6H-Imidazo[4,5-d]pyrimidine, 7H-Imidazo[4,5-d]pyrimidine, 51953-03-8, Imidazo[4,5-d]pyrimidine, purin, 1H-Purine (9CI), EINECS 204-421-2, UNII-W60KTZ3IZY, 3H-Imidazo(4,5-d)pyrimidine, AI3-50208, 3,7-Triazaindole, 9~{H}-purine, Adenosine Impurity 49, Purine, 98%, Purine (6CI,8CI), bmse000454, 1H-PURINE [MI], SCHEMBL3157, SCHEMBL3158, SCHEMBL9216, SCHEMBL9217, {Imidazo[4,5-d]pyrimidine}, SCHEMBL128415, SCHEMBL128416, SCHEMBL131482, SCHEMBL132014, SCHEMBL132015, SCHEMBL275382, SCHEMBL275947, SCHEMBL561464, SCHEMBL711182, CHEMBL302239, orb1302597, SCHEMBL4100706, SCHEMBL4100707, SCHEMBL4672846, SCHEMBL5337886, SCHEMBL7465031, SCHEMBL15062476, SCHEMBL16858279, SCHEMBL29365913, SCHEMBL29456595, CHEBI:35588, {6H-Imidazo[4,5-d]pyrimidine}, WLN: T56 BM DN FN HNJ, HMS5087A13, {7H-Imidazo[4,} 5-d]pyrimidine, MFCD00005563, MSK001340, s6359, SBB004288, Purine Solution in Water, 100ug/mL, AKOS006223506, AKOS015913555, AB03029, CS-W008627, EBC-157149, FI34476, MSK001340-100W, Purine, puriss., >=98.5% (HPLC), AS-12907, HY-34431, ST097427, SY064527, DB-049810, DB-264103, DB-264251, NS00014911, F87042, AC-907/25014050, F793272, Q188261, 1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21, Z1203730725, InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9, WUT
Theoretical properties:
molecular_formula: C5H4N4
molecular_weight: 120.11 g/mol
exact_mass: 120.043596145 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 54.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 214 °C
solubility: 500.0 mg/mL
Descriptions:
pubchem: 7H-purine is the 7H-tautomer of purine. It is a tautomer of a 1H-purine, a 3H-purine and a 9H-purine.
chebi: The 7<em>H</em>-tautomer of purine.
chembl: PURINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Purine is a heterocyclic aromatic organic compound that consists of two rings (pyrimidine and imidazole) fused together. It is water-soluble. Purine also gives its name to the wider class of molecules, purines, which include substituted purines and their tautomers. They are the most widely occurring nitrogen-containing heterocycles in nature.