Molecule ID: 5429

IUPAC Name: 3,7-dimethylpurine-2,6-dione

Description: The molecule is a dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has a role as an adenosine receptor antagonist, a food component, a plant metabolite, a human blood serum metabolite, a mouse metabolite, a vasodilator agent and a bronchodilator agent.

SMILES: Cn1cnc2c1c(O)nc(=O)n2C

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

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

Molecular Properties:
- Polar Surface Area: 67.2 Ų
- LogP: -0.8