1-Methylxanthine

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Systematic / IUPAC Name: 1-methyl-3,7-dihydropurine-2,6-dione

ID: Reference127

Other Names: Xanthine, 1-methyl-;
1-Methyl-3,7-dihydro-purine-2,6-dione;
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-;
1-Methyl-3,7-dihydro-1H-purine-2,6-dione;
1-Methyl-3,9-dihydro-purine-2,6-dione

Formula: C6H6N4O2

Class: Endogenous Metabolites

Spectral Data

1-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
No. of Spectral Trees 2
No. of Spectra 245
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/5/2014 2:23:38 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChI Key MVOYJPOZRLFTCP-UHFFFAOYSA-N
Canonical SMILES O=C2Nc1ncnc1C(=O)N2C
CAS 6136374
Splash
Other Names Xanthine, 1-methyl-;
1-Methyl-3,7-dihydro-purine-2,6-dione;
1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-;
1-Methyl-3,7-dihydro-1H-purine-2,6-dione;
1-Methyl-3,9-dihydro-purine-2,6-dione;
1-methyl-1,3,7-trihydropurine-2,6-dione

In Other Databases

ChEMBL CHEMBL1250
ChemIDPlus 006136374
ChEBI CHEBI:68444
PubChem 80220
ChemSpider 72464