Compound: 1,3,7-Trimethyluric acid
SMILES: O=c1n(c(=O)c2n(C)c([nH]c2n1C)=O)C
InChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-N
Synonyms: 1,3,7-Trimethyluric acid, 5415-44-1, 1,3,7-Trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione, 8-Oxocaffeine, 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7-trimethyl-, Z61UN6MHB7, DTXSID50202496, NSC-11259, NSC-95858, 1,3,7-trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione, J2.233K, CHEBI:691622, TRIMETHYLURIC ACID, 1,3,7-, RefChem:906845, DTXCID50124987, 226-507-9, 1,3,7-trimethylurate, Trimethyl uric acid, BA 2753, 8-oxy-caffeine, 1,3,7-trimethyl-9H-purine-2,6,8-trione, 7,9-Dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione, Uric acid, 1,3,7-trimethyl-, 1H-Purine-2,6,8(3H)-trione,7,9-dihydro-1,3,7-trimethyl-, 1,3, 7-Trimethyluric acid, 1,3,7-triMethyl-1H-purine-2,6,8(3H,7H,9H)-trione, 2,6,8-Trihydroxy-1,3,7-trimethylpurine, NSC95858, MFCD00042773, 1,7-Trimethyluric acid, 8-hydroxy-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione, HYDROXYCAFFEINE, EINECS 226-507-9, NSC 11259, NSC 95858, UNII-Z61UN6MHB7, caffeol, 1H-Purine-2,8(3H)-trione, 7,9-dihydro-1,3,7-trimethyl-, Ba 2753; NSC 11259; NSC 95858; 1,3,7-Trimethyl Uric Acid; 7,9-Dihydro-1,3,7-trimethyl-1H-Purine-2,6,8(3H)-trione;, 117490-42-3, Caffeine Impurity 13, Uric acid, 1,3,7-trimethyl- (VAN), CHEMBL1767, NCIOpen2_006176, Oprea1_552811, MLS000099796, orb1306874, SCHEMBL2037400, SCHEMBL10668187, HMS1588G22, HMS2370D04, NSC11259, SEA49042, AKOS000296801, AKOS015903410, EBC-616996, SDCCGMLS-0007811.P002, PD017899, SMR000071432, SY465223, TS-08078, HY-113327, CS-0059616, NS00015701, ST50298939, D87720, AL-291/37197001, SR-01000246283, SR-01000246283-1, 1,3,7-trimethyl-1,3,7-trihydropurine-2,6,8-trione, Q18343388, purine-2,6,8(1H,3H,7H)-trione, 1,3,7-trimethyl-, 1,3,7-Trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione #, 1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3, 7-trimethyl-, EXU
Theoretical properties:
molecular_formula: C8H10N4O3
molecular_weight: 210.19 g/mol
exact_mass: 210.07529019 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 73 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 5.5 mg/mL at 15 °C
Descriptions:
pubchem: 1,3,7-trimethyluric acid is an oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine. It has a role as a mouse metabolite, a human xenobiotic metabolite, a human urinary metabolite and a human blood serum metabolite. It is a conjugate acid of a 1,3,7-trimethylurate.
chebi: An oxopurine in which the purine ring is substituted by oxo groups at positions 2, 6, and 8, and the nitrogens at positions 1, 3, and 7 are substituted by methyl groups. It is a metabolite of caffeine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3,7-Trimethyluric acid, also referred to as trimethyluric acid and 8-oxy-caffeine, is a purine alkaloid that is produced in some plants and occurs as a minor metabolite of caffeine in humans. The enzymes that metabolize caffeine into 1,3,7-trimethyluric acid in humans include CYP1A2, CYP2E1, CYP2C8, CYP2C9, and CYP3A4.