Paraxanthine

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

ID: Reference5

Other Names: 1,7-Dimethylxanthine;
Xanthine, 1,7-dimethyl-;
2,6-Dihydroxy-1,7-dimethylpurine;
1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-;
1,7-Dimethyl-1H-purine-2,6-dione ; more

Formula: C7H8N4O2

Class: Endogenous Metabolites

Spectral Data

Paraxanthine 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 Plus Orbitrap
No. of Spectral Trees 3
No. of Spectra 307
Tandem Spectra MS1, MS2, MS3
Ionization Methods ESI
Analyzers FT
Last Modification 10/10/2016 9:38:19 AM
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Identificators

InChI InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
InChI Key QUNWUDVFRNGTCO-UHFFFAOYSA-N
Canonical SMILES CN1C=NC2=C1C(=O)N(C(=O)N2)C
CAS 611596
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Other Names 1,7-Dimethylxanthine;
Xanthine, 1,7-dimethyl-;
2,6-Dihydroxy-1,7-dimethylpurine;
1H-Purine-2,6-dione, 3,7-dihydro-1,7-dimethyl-;
1,7-Dimethyl-1H-purine-2,6-dione;
1,7-Dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione;
p-Xanthine

In Other Databases

HMDb HMDB01860
Wikipedia Paraxanthine
PubChem 4687
ChemIDPlus 000611596
ChemSpider 4525
ChEMBL CHEMBL1158
ChEBI CHEBI:25858
KEGG C13747