Metabolite Remdesivir Nucleoside Monophosphate

Name
Remdesivir Nucleoside Monophosphate
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 369.231
Monoisotopic: 369.048531904
Chemical Formula
C12H12N5O7P
InChI Key
ZBHOHJWLOOFLMW-LTGWCKQJSA-L
InChI
InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t7-,9-,10-,12+/m1/s1
IUPAC Name
[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES
NC1=NC=NN2C1=CC=C2[C@@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C#N
Reactions
Not Available
Predicted Properties
PropertyValueSource
Water Solubility25.1 mg/mLALOGPS
logP-0.68ALOGPS
logP-2.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.33ChemAxon
pKa (Strongest Basic)0.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area202.11 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity90.58 m3·mol-1ChemAxon
Polarizability31.5 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon