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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.
trimethylxanthine is its real name and its chemical formula is C8H10N4O2. The chemical formula for caffeine is C8H10N4O2.affeine is a drug that many people consume in a variety of  products on a daily basis. The formula for it is C8H10N4O2.  Chocolate is one of the products that typically con â¦ tains caffeine.