Metabolite Remdesivir carboxylate
- Name
- Remdesivir carboxylate
- Description
- Not Available
- Structure
Structure for Remdesivir carboxylate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 517.415
Monoisotopic: 517.12422227 - Chemical Formula
- C21H22N6O8P
- InChI Key
- KVHMVOOJHMVWGH-HSWBFSRUSA-M
- InChI
- InChI=1S/C21H23N6O8P/c1-12(20(30)31)26-36(32,35-13-5-3-2-4-6-13)33-9-15-17(28)18(29)21(10-22,34-15)16-8-7-14-19(23)24-11-25-27(14)16/h2-8,11-12,15,17-18,28-29H,9H2,1H3,(H,26,32)(H,30,31)(H2,23,24,25)/p-1/t12-,15+,17+,18+,21-,36-/m0/s1
- IUPAC Name
- (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate
- SMILES
- C[C@H](N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1)C([O-])=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.30122 predictedDeepCCS 1.0 (2019) [M+H]+ 191.19666 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.90677 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP -0.27 Chemaxon pKa (Strongest Acidic) 3.16 Chemaxon pKa (Strongest Basic) 0.65 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 217.38 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 144.93 m3·mol-1 Chemaxon Polarizability 47.58 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon