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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.
Sources. Caffeine is a plant alkaloid, found in numerous plant species, where it acts as a natural pesticide that paralyzes and kills certain insects feeding upon them. The most commonly used caffeine-containing plants are coffee, tea, and to some extent cocoa.