Metabolite Remdesivir carboxylate

Name
Remdesivir carboxylate
Description
Not Available
Structure
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
Not Available
Predicted Properties
PropertyValueSource
logP-0.27ChemAxon
pKa (Strongest Acidic)3.16ChemAxon
pKa (Strongest Basic)0.65ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area217.38 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity144.93 m3·mol-1ChemAxon
Polarizability47.58 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon