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Figure 1. The molecular structure of caffeine. Caffeine belongs to the family of heterocyclic compounds known as purines. It has the systematic name 3,7-dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; it is also known as 1,3,7-trimethylxanthine, and 1,3,7-trimethyl-2,6-dioxopurine.
A white, crystalline compound, C5H4N4, from which is derived a group of compounds including uric acid, xanthine, and caffeine. Or a purine derivative, especially the bases ad â¦ enine and guanine, which are fundamental constituents of nucleic acids.