3-Methylxanthine

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

ID: Reference14069

Other Names: AA-2726

Formula: C6H6N4O2

Class: Therapeutics/Prescription Drugs Sports Doping Drugs 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 ID-X with ETD_Cal Gateshead
No. of Spectral Trees 1
No. of Spectra 105
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 9/28/2026 9:40:36 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 Cn1c(=O)[nH]c(=O)c2[nH]cnc21
CAS
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Other Names AA-2726

In Other Databases

ChEMBL CHEMBL619
ChemSpider 63805
PubChem 70639; 70639
ChEBI CHEBI:62207
HMDb HMDB0001886; HMDB0001886; HMDB0001886; HMDB01886
KEGG C16357