Metabolite Remdesivir Alanine Metabolite (Ala-Met; GS-704277)

Name
Remdesivir Alanine Metabolite (Ala-Met; GS-704277)
Description
Not Available
Structure
Thumb
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
Not Available
Predicted Properties
PropertyValueSource
Water Solubility21.4 mg/mLALOGPS
logP-0.88ALOGPS
logP-2.5ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)2.38ChemAxon
pKa (Strongest Basic)0.64ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area231.21 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity119.55 m3·mol-1ChemAxon
Polarizability38.59 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon