3-Methylxanthine

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

ID: Reference217

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

Formula: C6H6N4O2

Class: Endogenous Metabolites

Spectral Data

3-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 2
No. of Spectra 237
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 11/21/2014 8:49:11 AM
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Identificators

InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChI Key GMSNIKWWOQHZGF-UHFFFAOYSA-N
Canonical SMILES CN1C2=C(C(=O)NC1=O)NC=N2
CAS 1076228
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Other Names 2,6-Dihydroxy-3-methylpurine;
Xanthine, 3-methyl-;
3-Methyl-1H-purine-2,6(3H,7H)-dione;
3,7-Dihydro-3-methyl-1H-purine-2,6-dione;
1H-Purine-2,6-dione, 3,7-dihydro-3-methyl-;
3-Methyl-3,9-dihydro-purine-2,6-dione;
3-Methyl-3,9-dihydro-1H-purine-2,6-dione;
3-Methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;
3-Methyl-1,3-dihydropurine-2,6-dione;
3-Methyl-3,7(9)-dihydro-purine-2,6-dione;
3,9-Dihydro-3-methyl-1H-purine-2,6-dione;
3-Methyl-3,9-dihydro-2H,6H-purine-2,6-dione;
3 MX

In Other Databases

ChemSpider 63805
PubChem 70639
ChEMBL CHEMBL619
KEGG C16357
ChEBI CHEBI:62207; CHEBI:62208
HMDb HMDB01886
ChemIDPlus 001076228