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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.
Caffeine on the other hand, is a plant alkaloid found in coffee, tea and cocoa. There are other alkaloids known as methylxanthines (e.g. caffeine), theobromine and theophylline. Caffeine acts as natural pesticide by protecting plants against certain insects that feeding on them.