Molecule ID: 79437

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

Description: The molecule 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 human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite. It is a conjugate acid of a 1,3,7-trimethylurate.

SMILES: Cn1c(=O)c2c(nc(O)n2C)n(C)c1=O

SELFIES: [C][N][C][=Branch1][C][=O][C][=C][Branch1][#Branch2][N][=C][Branch1][C][O][N][Ring1][=Branch1][C][N][Branch1][C][C][C][Ring1][=N][=O]

InChI: InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)

Molecular Properties:
- Polar Surface Area: 73.0 Ų
- LogP: -0.4