Wikipedia:  

Caffeine

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