Molecule: caffeine
A trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee.
Synonyms for caffeine :
1,3,7-Trimethylxanthine
1,3,7-trimethyl-2,6-dioxopurine
1,3,7-trimethylpurine-2,6-dione
1,3,7-trimethylxanthine
1-methyltheobromine
3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion
7-methyltheophylline
CAFFEINE
Caffeine
Coffein
Koffein
Thein
anhydrous caffeine
cafeina
cafeine
caffeine
guaranine
mateina
methyltheobromine
teina
theine
Molecular Formula: C8H10N4O2
Molecular wt: 194.19076 g/mole
Charge: 0
SMILES: Cn1cnc2n(C)c(=O)n(C)c(=O)c12
InChIKey: RYYVLZVUVIJVGH-UHFFFAOYSA-N
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
Sample reactions for this molecule: