Metabolite Emtricitabine O-glucuronide (M-II)

Name
Emtricitabine O-glucuronide (M-II)
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 425.38
Monoisotopic: 425.090428573
Chemical Formula
C14H20FN3O9S
InChI Key
CDCYFEXJOCFURZ-XSXWBARCSA-N
InChI
InChI=1S/C14H20FN3O9S/c15-4-1-18(14(24)17-11(4)16)5-3-28-6(26-5)2-25-13-9(21)7(19)8(20)10(27-13)12(22)23/h1,5-10,12-13,19-23H,2-3H2,(H2,16,17,24)/t5-,6+,7?,8?,9?,10?,13?/m0/s1
IUPAC Name
4-amino-1-[(2R,5S)-2-({[6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)-1,3-oxathiolan-5-yl]-5-fluoro-1,2-dihydropyrimidin-2-one
SMILES
NC1=NC(=O)N(C=C1F)[C@@H]1CS[C@H](COC2OC(C(O)O)C(O)C(O)C2O)O1
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility37.5 mg/mLALOGPS
logP-1.4ALOGPS
logP-3ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)11.28ChemAxon
pKa (Strongest Basic)1.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area187.53 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity88.81 m3·mol-1ChemAxon
Polarizability37.63 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon