1,3-Dimethyluric acid

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Systematic / IUPAC Name: 1,3-Dimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione

ID: Reference15

Other Names: Oxytheophylline;
Uric acid, 1,3-dimethyl-;
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-;
1,3-Dimethyl-2,6,8-trihydroxypurine;
7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione ; more

Formula: C7H8N4O3

Class: Endogenous Metabolites

Spectral Data

1,3-Dimethyluric acid 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 366
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods ESI
Analyzers FT
Last Modification 1/21/2015 1:53:03 PM
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Identificators

InChI InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
InChI Key OTSBKHHWSQYEHK-UHFFFAOYSA-N
Canonical SMILES CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
CAS 944730
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Other Names Oxytheophylline;
Uric acid, 1,3-dimethyl-;
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3-dimethyl-;
1,3-Dimethyl-2,6,8-trihydroxypurine;
7,9-Dihydro-1,3-dimethyl-1H-purine-2,6,8(3H)-trione;
1,3-Dimethylurate;
1,3-Dimethyl-1,3,7-trihydropurine-2,6,8-trione;
1,3-Dimethyl-7,9-dihydro-3H-purine-2,6,8-trione;
1,3-Dimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione

In Other Databases

PubChem 70346
ChEMBL CHEMBL795
ChEBI CHEBI:68447
WebBook 270067069
ChemIDPlus 000944730
ChemSpider 63527
HMDb HMDB01857