Compound: paraxanthine
SMILES: O=c1n(c(=O)c2n(C)cnc2[nH]1)C
InChIKey: QUNWUDVFRNGTCO-UHFFFAOYSA-N
Synonyms: paraxanthine, 1,7-Dimethylxanthine, 611-59-6, p-Xanthine, 1,7-dimethyl-3H-purine-2,6-dione, 1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-, 1,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione, DTXSID2052281, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione, NSC-400018, Q3565Y41V7, DTXCID2030853, CHEBI:25858, RefChem:417792, 210-271-9, 1,7-Dimethyl-1H-purine-2,6(3H,7H)-dione, 3,7-Dihydro-1,7-dimethyl-1H-purine-2,6-dione, Xanthine, 1,7-dimethyl-, Caffeine Impurity F, MFCD00005727, 1,7-dimethyl-Xanthine, CHEMBL1158, Caffeine EP Impurity F, EINECS 210-271-9, NSC 400018, BRN 0197907, UNII-Q3565Y41V7, PXT, Caffeine Impurity 5, 1,7-Dimethyl-1H-purine-2,6-dione, Paraxanthine(72%), Paraxanthine (Standard), Spectrum2_001733, Spectrum3_000774, Spectrum4_001207, Spectrum5_001506, Lopac-D-5385, Lopac0_000389, BSPBio_002448, KBioGR_001614, 5-26-13-00554 (Beilstein Handbook Reference), MLS000859929, DivK1c_000081, SCHEMBL232702, SPECTRUM2300170, SPBio_001806, orb1302403, SCHEMBL8394406, HMS500E03, KBio1_000081, KBio3_001668, 1,7-Dimethylxanthine/Paraxanthine, NINDS_000081, HMS2231K19, HMS3261M19, HMS3370A12, HY-W016498R, MSK10088, SEA49041, Tox21_303803, Tox21_500389, BDBM50042210, CCG-39489, EBC-08063, NSC400018, Paraxanthine (1,7-Dimethylxanthine), 1,7-Dimethylxanthine, ~98%, solid, AKOS015913484, CS-W017214, FP26762, HY-W016498, LP00389, SDCCGSBI-0050376.P003, IDI1_000081, NCGC00015347-01, NCGC00015347-02, NCGC00015347-03, NCGC00015347-04, NCGC00015347-05, NCGC00015347-06, NCGC00015347-07, NCGC00015347-09, NCGC00093817-01, NCGC00093817-02, NCGC00093817-03, NCGC00093817-04, NCGC00261074-01, NCGC00357087-01, AS-64037, CAFFEINE IMPURITY F [EP IMPURITY], CAS-611-59-6, SMR000326790, SY249722, DB-005072, Eur J Pharmacol 179: 295 (1990), 1H-Purine-2, 3,7-dihydro-1,7-dimethyl-, D5696, EU-0100389, NS00010640, purine-2,6(1H,3H)-dione, 1,7-dimethyl-, D 5385, D94772, 1,7-Dimethylxanthine (paraxathine, dimethyl-d6), EN300-1666036, Q419223, SR-01000075184, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #, 1,7-Dimethylxanthine 100 microg/mL in Acetonitrile, SR-01000075184-1, BRD-K24084088-001-02-2, BRD-K24084088-001-06-3, BRD-K24084088-001-11-3, CAFFEINE MONOHYDRATE IMPURITY F [EP IMPURITY], Z1255430986, 1,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione (Paraxanthine; 1,7-Dimethylxanthine), 1,7-DIMETHYL-3,7-DIHYDRO- 1H-PURINE-2,6-DIONE (Caffeine Impurity F), Pharmaceutical Secondary Standard; Certified Reference Material, InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13
Theoretical properties:
molecular_formula: C7H8N4O2
molecular_weight: 180.16 g/mol
exact_mass: 180.06472551 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 67.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 351 - 352 °C
solubility: >27 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: 1,7-dimethylxanthine is a dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals. It has a role as a central nervous system stimulant, a mouse metabolite, a human xenobiotic metabolite and a human blood serum metabolite.
chebi: A dimethylxanthine having the two methyl groups located at positions 1 and 7. It is a metabolite of caffeine and theobromine in animals.
chembl: PARAXANTHINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 0.5.
wikipedia: Paraxanthine, also known as 1,7-dimethylxanthine, is an isomer of theophylline and theobromine, two well-known stimulants found in coffee, tea, and chocolate. It is a member of the xanthine family of alkaloids, which also includes theophylline and theobromine in addition to caffeine.