BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules 		Member of WWPDB

Caffeine

Caffeine bmse000206 - Data bmst000229 - Theory

Caffeine synonyms

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

Wikipedia:

Graphical representations:

Caffeine image

Molecular Formula: C8 H10 N4 O2

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

isomeric and canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C

IUPAC
1,3,7-trimethylpurine-2,6-dione

IUPAC traditional
1,3,7-trimethylpurine-2,6-quinone

PubChem Substance (SID):   85165022   148854   9684
PubChem Compound (CID):   2519
KEGG: Compound ID   C07481
CAS Registry IDs:   58-08-2   71701-02-5   95789-13-2
PDB Chemical Component   CFF
Miscellaneous Databases and IDs:   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.