Metabolite Remdesivir Alanine Metabolite (Ala-Met; GS-704277)
- Name
- Remdesivir Alanine Metabolite (Ala-Met; GS-704277)
- Description
- Not Available
- Structure
Structure for Remdesivir Alanine Metabolite (Ala-Met; GS-704277)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 440.31
Monoisotopic: 440.085645689 - Chemical Formula
- C15H17N6O8P
- InChI Key
- IYHPTSNEWCZBDF-NIFWRESRSA-L
- InChI
- InChI=1S/C15H19N6O8P/c1-7(14(24)25)20-30(26,27)28-4-9-11(22)12(23)15(5-16,29-9)10-3-2-8-13(17)18-6-19-21(8)10/h2-3,6-7,9,11-12,22-23H,4H2,1H3,(H,24,25)(H2,17,18,19)(H2,20,26,27)/p-2/t7-,9+,11+,12+,15-/m0/s1
- IUPAC Name
- (2S)-2-[({[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(oxido)phosphoryl)amino]propanoate
- SMILES
- C[C@H](N[P@]([O-])(=O)OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)C([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.27931 predictedDeepCCS 1.0 (2019) [M+H]+ 177.34875 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.26172 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 21.4 mg/mL ALOGPS logP -0.88 ALOGPS logP -2.5 Chemaxon logS -1.4 ALOGPS pKa (Strongest Acidic) 2.38 Chemaxon pKa (Strongest Basic) 0.64 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 231.21 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 119.55 m3·mol-1 Chemaxon Polarizability 38.59 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon