Caffeine

Caffeine bmse000206 - Data bmst000229 - Theory

Caffeine synonyms

Anacin; Dexitac; Vivarin; Xanthine, 1,3,7-trimethyl; Kofein [Czech]; Caffeine (natural); Quick-Pep; Caffine; Caffeine, synthetic; Cafergot; Methyltheobromide

Wikipedia:

Graphical representations:

caffeine

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: 206.0953538612

InChI string: InChI=1S/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

ChEBI: 27732
PubChem Compound (CID): 2519
KEGG Compound ID: C07481
CAS Registry number: 58-08-2 71701-02-5 95789-13-2
Beilstein Handbook Reference: 5-26-13-00558
EINECS: 200-362-1
NSC: 5036
CCRIS: 1314
HSDB: 36
FEMA No.: 2224
PDB Compound ID: CFF

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)