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Chemical structure of Caffeine Systematic name 1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione Other name 1,3,7-trimethylxanthine Molecular formula C8H10N4O2 Caffeine is a xanthine alkaloid compound that acts as a stimulant in humans Massa 194.19 gmol-1 Melting point 237 ° C Boiling point 178 ° C