Caffeine

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Systematic / IUPAC Name: 1,3,7-Trimethyl-3,7-dihydro-1H-purine-2,6-dione

ID: Reference338

Other Names: Methyltheobromine;
1,3,7-Trimethylxanthine;
7-Methyltheophylline;
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione;
Theophylline, 7-methyl ; more

Formula: C8H10N4O2

Class: Endogenous Metabolites

Spectral Data

Caffeine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments LTQ Orbitrap XL; Orbitrap Elite; Q Exactive Orbitrap; Q Exactive Plus Orbitrap
No. of Spectral Trees 7
No. of Spectra 590
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 2/16/2017 7:00:49 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
InChI Key RYYVLZVUVIJVGH-UHFFFAOYSA-N
Canonical SMILES CN1C=NC2=C1C(=O)N(C(=O)N2C)C
CAS 58082
Splash
Other Names Methyltheobromine;
1,3,7-Trimethylxanthine;
7-Methyltheophylline;
3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione;
Theophylline, 7-methyl;
1-Methyltheobromine;
1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-;
Theobromine, 1-methyl-;
1,3,7-Trimethyl-2,6-dioxopurine;
Xanthine, 1,3,7-trimethyl;
1,3,7-Trimethylpurine-2,6-dione;
3,7-Dihydro-1,3,7-trimethyl-1H-purine;
1,3,7-Trimethyl-2,6-dioxo-1,2,3,6-tetrahydropurine;
1,3,7-Trimethyl-1,3,7-trihydropurine-2,6-dione;
3,7-Dihydro-1,3,7-trimethyl-1H-purin-2,6-dion;
1,3,7-Trimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;
Guaranine;
Cafeina;
Mateina;
Theine;
Thein;
Alert-pep;
Caffedrine;
Coffeine;
Caffein;
Cafipel;
Dexitac;
Vivarin;
Stim;
No Doz;
Cafamil;
Cafecon;
Caffine;
Nodaca;
Eldiatric C;
Nix nap;
Hycomine;
Organex;
Quick-PEP;
Coffeinum;
Durvitan;
Phensal;
Dasin;
Tirend;
Wigraine;
DHCplus;
Tri-Aqua;
Cafeine;
Lanorinal;
Synalgos-DC;
Teina;
Percoffedrinol N

In Other Databases

Wikipedia Caffeine
ChEBI CHEBI:27732
ChemSpider 2424
ChEMBL CHEMBL113
KEGG C07481; D00528
PubChem 2519
DrugBank APRD00673
HMDb HMDB01847
ChemIDPlus 000058082; 017135909; 082464708; 007509322; 095017348; 069063861; 079992726; 008028680; 008064935; 008067116