3,7-dimethylpurine-2,6-dione ethanoate

Systemtic Name: 3,7-dimethylpurine-2,6-dione ethanoate Openeye Name: 3,7-dimethylpurine-2,6-dione acetate CAS Name: 3,7-dimethylpurine-2,6-dione acetate IUPAC Name: 3,7-dimethylpurine-2,6-dione acetate Traditional Name: theobromine acetate Formula: C9H11N4O4- MolecularWeight: 239.20804

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)[O-].CN1C=NC2=C1C(=O)NC(=O)N2C

Isomeric SMILES

CC(=O)[O-].CN1C=NC2=C1C(=O)NC(=O)N2C

InChI

InChI=1S/C7H8N4O2.C2H4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4)/p-1