Description

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.

Chemical properties

Chemical formula Net charge Average mass
C7H8N4O2 0 180.16418
theobromine

Nomenclature

IUPAC SMILES InChI InChIKey Synonyms
3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione Cn1cnc2n(C)c(=O)[nH]c(=O)c12 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) YAPQBXQYLJRXSA-UHFFFAOYSA-N
  • theobromin
  • 3,7-dihydro-3,7-dimethyl-1h-purine-2,6-dione
  • 3,7-dimethylxanthine
  • 3,7-dimethylpurine-2,6-dione