Molecule ID: 91611

IUPAC Name: 1,7-dimethyl-3,9-dihydropurine-2,6,8-trione

Description: The molecule is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trione substituted by methyl groups at N-1 and N-7. It is a metabolite of caffeine and is often found in human urine samples. 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 1,7-dimethylurate anion.

SMILES: Cn1c(O)nc2nc(O)n(C)c2c1=O

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

InChI: InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)9-7(14)11(2)5(3)12/h1-2H3,(H,8,13)(H,9,14)

Molecular Properties:
- Polar Surface Area: 81.8 Ų
- LogP: -0.2