Metabolite M7, 7-demethylated M1 Pentoxifylline

Name
M7, 7-demethylated M1 Pentoxifylline
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 266.301
Monoisotopic: 266.137890456
Chemical Formula
C12H18N4O3
InChI Key
BMMSHXKNEHRMPT-MRVPVSSYSA-N
InChI
InChI=1S/C12H18N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7-8,17H,3-6H2,1-2H3,(H,13,14)/t8-/m1/s1
IUPAC Name
1-[(5R)-5-hydroxyhexyl]-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
C[C@@H](O)CCCCN1C(=O)N(C)C2=C(NC=N2)C1=O
Reactions
Not Available
Predicted Properties
PropertyValueSource
logP-0.021ChemAxon
pKa (Strongest Acidic)7.81ChemAxon
pKa (Strongest Basic)-0.72ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.53 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.76 m3·mol-1ChemAxon
Polarizability27.93 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon