Description
IUPAC Name: 3,7-dimethylpurine-2,6-dione
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)
InChIKey: YAPQBXQYLJRXSA-UHFFFAOYSA-N
Canonical SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Isomeric SMILES: CN1C=NC2=C1C(=O)NC(=O)N2C
Synonyms: theobromine; 83-67-0; 3,7-Dimethylxanthine; Diurobromine; Theosalvose; Santheose; Teobromin; Theostene; …
Botanical Source: Theobroma cacao L.