theobromine

[(Science: chemistry) An alkaloidal ureide, C7H8N4O2, homologous with and resembling caffeine, produced artificially, and also extracted from cacao and chocolate (from theobroma Cacao) as a bitter white crystalline substance. Synonym: dimethyl xanthine.

[1. An alkaloid resembling caffeine and theophylline in its action and chemical structure, prepared from the dried ripe seed of Theobroma cacao or made synthetically; formerly used widely as a diuretic, myocardial stimulant, dilator of coronary arteries, and smooth muscle relaxant. Compounds with calcium gluconate, calcium salicylate, sodium acetate, sodium lactate, and sodium salicylate have been listed.

Molecular Formula: C₇H₈N₄O₂

InChI: InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)/f/h9H

InChIKey: InChIKey=YAPQBXQYLJRXSA-BGGKNDAXCS
SMILES: CN1C(=O)NC(=O)c2c1ncn2C

CAS number 83-67-0

Names:
    KBioGR_000666
    Theobromine
    theobromine
    3,7-dimethylpurine-2,6-dione
    3,7-dimethylxanthine

Registries:
    PubChem CID 5429
    Beilstein =16464
    CAS 83-67-0 (from NIST)
    ChEBI 28946
    Kegg C07480
    PubChem ID 11373805
    PubChem ID 9683