Metabolite Emtricitabine 3'-sulfoxide (M-IV)

Name
Emtricitabine 3'-sulfoxide (M-IV)
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
TUH9E24U7Y
CAS number
Not Available
Weight
Average: 263.24
Monoisotopic: 263.037605151
Chemical Formula
C8H10FN3O4S
InChI Key
DMOMZPWPIDCLMB-CRRVBNTOSA-N
InChI
InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+,17-/m0/s1
IUPAC Name
(2R,3S,5S)-5-(4-amino-5-fluoro-2-oxo-1,2-dihydropyrimidin-1-yl)-2-(hydroxymethyl)-1,3-oxathiolan-3-ium-3-olate
SMILES
NC1=NC(=O)N(C=C1F)[C@@H]1C[S@+]([O-])[C@H](CO)O1
Reactions
ChemSpider
52083844
ZINC
ZINC000077292049
Predicted Properties
PropertyValueSource
Water Solubility20.6 mg/mLALOGPS
logP-1.2ALOGPS
logP-2.3ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.01ChemAxon
pKa (Strongest Basic)1.42ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area105.22 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.33 m3·mol-1ChemAxon
Polarizability22.69 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon