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Biological Magnetic Resonance Data BankA Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules |
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Caffeine
Caffeine synonyms
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
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 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.
Atom numbering calculated using ALATIS. Citation: 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