3,7-dihydropurine-2,6-dione; 3,7-dimethylpurine-2,6-dione

Systemtic Name: 3,7-dihydropurine-2,6-dione; 3,7-dimethylpurine-2,6-dione Openeye Name: 3,7-dihydropurine-2,6-dione; 3,7-dimethylpurine-2,6-dione CAS Name: 3,7-dihydropurine-2,6-dione; 3,7-dimethylpurine-2,6-dione IUPAC Name: 3,7-dihydropurine-2,6-dione; 3,7-dimethylpurine-2,6-dione Traditional Name: theobromine; xanthine Formula: C12H12N8O4 MolecularWeight: 332.27488

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Descriptors Computed from Structure

Canonical SMILES:

CN1C=NC2=C1C(=O)NC(=O)N2C.C1=NC2=C(N1)C(=O)NC(=O)N2

Isomeric SMILES

CN1C=NC2=C1C(=O)NC(=O)N2C.C1=NC2=C(N1)C(=O)NC(=O)N2

InChI

InChI=1S/C7H8N4O2.C5H4N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;10-4-2-3(7-1-6-2)8-5(11)9-4/h3H,1-2H3,(H,9,12,13);1H,(H3,6,7,8,9,10,11)