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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.
Natural caffeine is no better than synthetic. It's really the same chemical, whether it's carved away from an ingredient in which caffeine naturally exists, such as guarana or kola nuts, or it's cobbled together in a laboratory, Carpenter says. Synthetic caffeine is cheaper and much more widely used.