Metabolite Emtricitabine 3'-sulfoxide (M-IV)
- Name
- Emtricitabine 3'-sulfoxide (M-IV)
- Description
- Not Available
- Structure
Structure for Emtricitabine 3'-sulfoxide (M-IV)
- 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
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.38858 predictedDeepCCS 1.0 (2019) [M+H]+ 150.41675 predictedDeepCCS 1.0 (2019) [M+Na]+ 158.90636 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 52083844
- ZINC
- ZINC000077292049
- Predicted Properties
Property Value Source Water Solubility 20.6 mg/mL ALOGPS logP -1.2 ALOGPS logP -2.3 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 14.01 Chemaxon pKa (Strongest Basic) 1.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 105.22 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 56.33 m3·mol-1 Chemaxon Polarizability 22.69 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon