7-Methylxanthine

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Systematic / IUPAC Name: 7-Methyl-3H-purine-2,6-dione

ID: Reference277

Other Names: Xanthine, 7-methyl-;
2,6-Dihydroxy-7-methylpurine;
3,7-Dihydro-7-methyl-1H-purine-2,6-dione;
7-Methyl-3,7-dihydro-1H-purine-2,6-dione;
7-Methyl-1H-purine-2,6(3H,7H)-dione ; more

Formula: C6H6N4O2

Class: Endogenous Metabolites

Spectral Data

7-Methylxanthine 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 Orbitrap Elite; Q Exactive Orbitrap
No. of Spectral Trees 3
No. of Spectra 256
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 12/8/2014 8:42:24 AM
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Identificators

InChI InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
InChI Key PFWLFWPASULGAN-UHFFFAOYSA-N
Canonical SMILES CN1C=NC2=C1C(=O)NC(=O)N2
CAS 552625
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Other Names Xanthine, 7-methyl-;
2,6-Dihydroxy-7-methylpurine;
3,7-Dihydro-7-methyl-1H-purine-2,6-dione;
7-Methyl-3,7-dihydro-1H-purine-2,6-dione;
7-Methyl-1H-purine-2,6(3H,7H)-dione;
1H-Purine-2,6-dione, 3,7-dihydro-7-methyl-;
7-Methyl-7H-purine-2,6-diol;
7-Methyl-1,3,7-trihydropurine-2,6-dione;
7-Methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

In Other Databases

ChEBI CHEBI:48991
ChEMBL CHEMBL321248
ChemSpider 61660; 21238379
HMDb HMDB01991
ChemIDPlus 028109924; 000552625
PubChem 68374
KEGG C16353