Metabolite Remdesivir Nucleoside

Name
Remdesivir Nucleoside
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 291.267
Monoisotopic: 291.096753919
Chemical Formula
C12H13N5O4
InChI Key
BRDWIEOJOWJCLU-LTGWCKQJSA-N
InChI
InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(3-18)21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12+/m1/s1
IUPAC Name
(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
SMILES
NC1=NC=NN2C1=CC=C2[C@@]1(O[C@H](CO)[C@@H](O)[C@H]1O)C#N
Reactions
    Spectra
    SpectrumSpectrum TypeSplash Key
    Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-6bc36c333c5f5904f459
    Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0930000000-bc12c64cad50d5e18f39
    Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-b43e3513b897b15fc54e
    Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-1920000000-5c8b171834bdd324483f
    Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-1490000000-0fc46fc4b1961800a59c
    Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-3910000000-d30670ff2d81bab0c74d
    Predicted 1H NMR Spectrum1D NMRNot Applicable
    Predicted 13C NMR Spectrum1D NMRNot Applicable
    Chromatographic Properties
    Collision Cross Sections (CCS)
    Not Available
    ChemSpider
    28499294
    ChEMBL
    CHEMBL2016757
    ZINC
    ZINC000084586789
    PDBe Ligand
    U08
    Predicted Properties
    PropertyValueSource
    Water Solubility13.1 mg/mLALOGPS
    logP-0.58ALOGPS
    logP-1.9Chemaxon
    logS-1.4ALOGPS
    pKa (Strongest Acidic)12.13Chemaxon
    pKa (Strongest Basic)0.65Chemaxon
    Physiological Charge0Chemaxon
    Hydrogen Acceptor Count8Chemaxon
    Hydrogen Donor Count4Chemaxon
    Polar Surface Area149.92 Å2Chemaxon
    Rotatable Bond Count2Chemaxon
    Refractivity81.95 m3·mol-1Chemaxon
    Polarizability26.99 Å3Chemaxon
    Number of Rings3Chemaxon
    Bioavailability1Chemaxon
    Rule of FiveYesChemaxon
    Ghose FilterNoChemaxon
    Veber's RuleNoChemaxon
    MDDR-like RuleNoChemaxon