Metabolite (S)-M1

Name
(S)-M1
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
R99EE080JS
CAS number
Not Available
Weight
Average: 280.328
Monoisotopic: 280.15354052
Chemical Formula
C13H20N4O3
InChI Key
NSMXQKNUPPXBRG-UHFFFAOYSA-N
InChI
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3
IUPAC Name
1-(5-hydroxyhexyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CC(O)CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O
Reactions
Human Metabolome Database
HMDB0014944
KEGG Compound
C07424
ChemSpider
52074
BindingDB
10850
ChEBI
143565
ChEMBL
CHEMBL1514176
ZINC
ZINC000001530776
PharmGKB
PA450864
PDBe Ligand
PNX
Predicted Properties
PropertyValueSource
logP0.2ChemAxon
pKa (Strongest Acidic)17.68ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area78.67 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity74.65 m3·mol-1ChemAxon
Polarizability30.1 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon