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

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PubChem Substance (SID)
148854
9684
PubChem Compound (CID)
2519
KEGG Compound ID
C07481
CAS Registry IDs
58-08-2
71701-02-5
95789-13-2
Miscellaneous Databases and IDs
27732 - CHEBI
5-26-13-00558 - Beilstein Handbook Reference
200-362-1 - EINECS
5036 - NSC
1314 - CCRIS
36 - HSDB
2224 - FEMA No.
Natural Isotopic Abundance Mass
194.1906000000
Mono-Isotopic Molecular Masses
C12N14:   194.080375586
C13N14:   202.107214288
C12N15:   198.068515159
C13N15:   202.107214288
Synonyms

InCHi String

SMILES String

IUPAC Names

Caffeine

Render Molecule:
           
caffeine image
Experimental Data
BMRB entry bmse000206     along with access to its Spectral Data
Assigned chemical shifts in STAR format

Saturated Caffeine - Sigma C-0750
    Solvent D2O    Buffer sodium phosphate    Cytocide sodium azide    Reference DSS   -   pH 7.4,  temperature 298 K
    Data source: Madison Metabolomics Consortium  -   Qiu Cui,  Ian Lewis,  Gareth Westler,  Mark E. Anderson,  John L. Markley.

1D 1H
  Show: 		2D [H,H]-TOCSY
  Show: 		1D 13C
  Show: 		1D DEPT90
  Show: 		1D DEPT135
  Show: 		2D [1H,13C]-HSQC
  Show:
Theoretically Calculated Data
BMRB entry bmst000229     along with access to its Generated Theoretical Files
Theoretical Chemical Shifts were calculated using Gaussian.
    Data source: Madison Metabolomics Consortium  -   Westler M. William,  Markley L. John.


Show Theoretical Chemical Shifts


Synonyms:
Caffeine; Anacin; Dexitac; Vivarin; Xanthine, 1,3,7-trimethyl; Kofein [Czech]; Caffeine (natural); Quick-Pep; Caffine; Caffeine, synthetic; Cafergot; A.S.A. and Codeine Compound; Methyltheobromide; Coffeine; Tirend; Vanquish; Cafecon; Cafamil; Anacin Maximum Strength; Coffeinum; Propoxyphene Compound 65; Norgesic; Caffeine [BAN:JAN]; Methylxanthine theophylline; Cafeina; Koffein [German]; NO-Doz; Hycomine Compound; Alert-pep; BRN 0017705; SK-65 Compound; Methyltheobromine; Organex; Dasin; Theine; CAFFEINE; NCI-C02733; 1,3,7-Trimethylxanthine; Caffeina [Italian]; Refresh'N; Nix Nap; 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-; Theophylline, 7-methyl; Mateina; Theobromine, 1-methyl-; Nodaca; DHCplus; Synalgos-DC; AI3-20154; Thein; Koffein; Synalgos; Midol Maximum Strength; Stim; Caffeine, anhydrous; Caffedrine; Coffein [German]; Eldiatric C; Phensal; Guaranine; Wigraine; 1,3,7-Trimethyl-2,6-dioxopurine; Caffein; Cafipel; 3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione; P-A-C Analgesic Tablets; Anhydrous 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

Canonical and Isomeric 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

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.