Caffeine
Caffeine synonyms
Anacin; Dexitac; Vivarin; Xanthine, 1,3,7-trimethyl; Kofein [Czech]; Caffeine (natural); Quick-Pep; Caffine; Caffeine, synthetic; Cafergot; A.S.A. and Codeine Compound
Graphical representations:
View large 3D structure
Molecular Formula: C8H10N4O2
Natural Isotopic Abundance Mass: 194.1906000000
Mono-Isotopic Molecular Masses:
- C12N14: 194.080375586
- C13N14: 202.107214288
- C12N15: 198.068515159
- C13N15: 202.107214288
InChI string: InChI=1/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
IUPAC: 1,3,7-trimethylpurine-2,6-dione
PubChem Compound (CID): 2519KEGG Compound ID: C07481
CAS Registry number: 58-08-2 71701-02-5 95789-13-2
ChEBI: 27732
Beilstein Handbook Reference: 5-26-13-00558
EINECS: 200-362-1
NSC: 5036
CCRIS: 1314
HSDB: 36
FEMA No.: 2224
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)