Molecule ID: 4687

IUPAC Name: 1,7-dimethyl-3H-purine-2,6-dione

Description: The molecule 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 human xenobiotic metabolite, a human blood serum metabolite and a mouse metabolite.

SMILES: Cn1c(O)nc2ncn(C)c2c1=O

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

InChI: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)

Molecular Properties:
- Polar Surface Area: 67.2 Ų
- LogP: -0.2