1,3,7-trimethyl-5-hydroxyisouric acid (PAMDB100023)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB100023
Identification
Name: 1,3,7-trimethyl-5-hydroxyisouric acid
Description:A member of the class of oxopurines that is 5-hydroxyisouric acid carrying three additional methyl substituents at positions 1, 3 and 7.
Structure
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🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • 1,3,7-trimethyl-5-hydroxyisourate
Chemical Formula: C8H10N4O4
Average Molecular Weight: 226.19
Monoisotopic Molecular Weight: 226.07
InChI Key: XNXQVRHXDIDGDT-UHFFFAOYSA-N
InChI:InChI=1S/C8H10N4O4/c1-10-4-8(16,12(3)6(14)9-4)5(13)11(2)7(10)15/h16H,1-3H3
CAS number: Not Available
IUPAC Name:5-hydroxy-1,3,7-trimethyl-5,7-dihydro-1H-purine-2,6,8(3H)-trione
Traditional IUPAC Name: Not Available
SMILES:N1(C(N(C(C2(N(C(N=C12)=O)C)O)=O)C)=O)C
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
Kingdom Organic compounds
Super ClassOrganoheterocyclic compounds
Class Imidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent Xanthines
Alternative Parents
Substituents
  • Xanthine
  • Alpha-amino acid or derivatives
  • Purinone
  • Alkaloid or derivatives
  • N-acyl urea
  • Pyrimidone
  • Ureide
  • 1,3-diazinane
  • Pyrimidine
  • Dicarboximide
  • 3-imidazoline
  • Carbonic acid derivative
  • Urea
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Amidine
  • Carboxylic acid amidine
  • Carboxylic acid derivative
  • Carboximidamide
  • Azacycle
  • Alkanolamine
  • Organic nitrogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Aliphatic heteropolycyclic compound
Molecular Framework Aliphatic heteropolycyclic compounds
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties: Not Available
Predicted Properties
PropertyValueSource
Mass226.1896ChemAxon
logP-2.0880ChemAxon
H-bond acceptors8ChemAxon
H-bond donors1ChemAxon
Rotatable bonds0ChemAxon
PSA93.5200ChemAxon
RO5 violations0ChemAxon
RO3 violations2ChemAxon
Refractivity66.3638ChemAxon
Atoms26ChemAxon
Rings2ChemAxon
Heavy atoms16ChemAxon
Hydrogen atoms10ChemAxon
Heteroatoms8ChemAxon
N/O atoms8ChemAxon
Inorganic atoms0ChemAxon
Halogen atoms0ChemAxon
Chiral centers1ChemAxon
R/S chiral centers0ChemAxon
Unknown chiral centers0ChemAxon
Undefined chiral centers1ChemAxon
Stereo double bonds0ChemAxon
Cis/trans stereo double bonds0ChemAxon
Unknown stereo double bonds0ChemAxon
Undefined stereo double bonds 0ChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra: Not Available
    References
    References:
    • Mohanty SK, Yu C-L, Das S, Louie TM, Gakhar L, Subramanian M. Delineation of the Caffeine C-8 Oxidation Pathway in Pseudomonas sp. Strain CBB1 via Characterization of a New Trimethyluric Acid Monooxygenase and Genes Involved in Trimethyluric Acid Metabolism. Journal of Bacteriology. 2012;194(15):3872-3882. Pubmed: 3416557
    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    MetaCycCPD-16697