Metabolite GS-56650
- Name
- GS-56650
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 453.36
Monoisotopic: 453.131244558 - Chemical Formula
- C16H25FN3O9P
- InChI Key
- IPNWIJCJSQLNQC-YAWKKRDBSA-N
- InChI
- InChI=1S/C16H25FN3O9P/c1-8(2)28-13(23)9(3)19-30(25,26)27-7-10-12(22)16(4,17)14(29-10)20-6-5-11(21)18-15(20)24/h5-6,8-10,12,14,22H,7H2,1-4H3,(H,18,21,24)(H2,19,25,26)/t9-,10?,12+,14+,16+/m0/s1
- IUPAC Name
- {[(3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy}({[(2S)-1-oxo-1-(propan-2-yloxy)propan-2-yl]amino})phosphinic acid
- SMILES
- CC(C)OC(=O)[C@H](C)N[P@](O)(=O)OCC1O[C@@H](N2C=CC(=O)NC2=O)[C@](C)(F)[C@@H]1O
- Reactions
- Sofosbuvir GS-56650
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 191.92902 predictedDeepCCS 1.0 (2019) [M+H]+ 194.19771 predictedDeepCCS 1.0 (2019) [M+Na]+ 200.10039 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.77 mg/mL ALOGPS logP -0.05 ALOGPS logP -0.75 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 2.47 Chemaxon pKa (Strongest Basic) -3.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 163.73 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 97.33 m3·mol-1 Chemaxon Polarizability 40.91 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