1,3,7-Trimethyluric acid

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

ID: Reference3084

Other Names: 8-Oxy-caffeine;
1,3,7-Trimethyl-1,3,7-trihydropurine-2,6,8-trione;
1,3,7-Trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione;
1,3,7-Trimethylurate;
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7-trimethyl- ; more

Formula: C8H10N4O3

Class: Endogenous Metabolites Therapeutics/Prescription Drugs Personal Care Products/Cosmetics

Spectral Data

1,3,7-Trimethyluric 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 Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 77
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/7/2015 11:40:25 AM
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Identificators

InChI InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
InChI Key BYXCFUMGEBZDDI-UHFFFAOYSA-N
Canonical SMILES CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)C
CAS 5415441
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Other Names 8-Oxy-caffeine;
1,3,7-Trimethyl-1,3,7-trihydropurine-2,6,8-trione;
1,3,7-Trimethyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione;
1,3,7-Trimethylurate;
1H-Purine-2,6,8(3H)-trione, 7,9-dihydro-1,3,7-trimethyl-;
2,6,8-Trihydroxy-1,3,7-trimethylpurine;
7,9-Dihydro-1,3,7-trimethyl-1H-purine-2,6,8(3H)-trione;
8-Hydroxy-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione;
Uric acid, 1,3,7-trimethyl-

In Other Databases

Wikipedia 1,3,7-Trimethyluric_acid
PubChem 79437
ChemSpider 71754
ChemIDPlus 005415441
KEGG C16361
ChEBI CHEBI:691622
HMDb HMDB02123