Molecule ID: 69726

IUPAC Name: 1-methyl-7,9-dihydro-3H-purine-2,6,8-trione

Description: The molecule is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by a methyl group at N-1. It is one of the metabolites of caffeine found in human urine. It has a role as a human xenobiotic metabolite and a mouse metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1-methylurate anion.

SMILES: Cn1c(O)nc2[nH]c(O)nc2c1=O

SELFIES: [C][N][C][Branch1][C][O][=N][C][NH1][C][Branch1][C][O][=N][C][=Ring1][=Branch1][C][Ring1][O][=O]

InChI: InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)

Molecular Properties:
- Polar Surface Area: 90.5 Ų
- LogP: -0.6