Metabolite 1-Methyluric acid

Name
1-Methyluric acid
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
2WS4HQ639J
CAS number
Not Available
Weight
Average: 182.1368
Monoisotopic: 182.043990078
Chemical Formula
C6H6N4O3
InChI Key
QFDRTQONISXGJA-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
IUPAC Name
1-methyl-2,3,6,7,8,9-hexahydro-1H-purine-2,6,8-trione
SMILES
CN1C(=O)NC2=C(NC(=O)N2)C1=O
Reactions
External Links
Human Metabolome Database
HMDB0003099
KEGG Compound
C16359
ChemSpider
62926
ChEBI
68441
ChEMBL
CHEMBL793
Predicted Properties
PropertyValueSource
Water Solubility3.23 mg/mLALOGPS
logP-1.2ALOGPS
logP-1.3ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)7.67ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area90.54 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity50.53 m3·mol-1ChemAxon
Polarizability15.73 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon