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    CAS 1355357-49-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1355357-49-1, Remdesivir n-4 intermediate, (2r,3r,4r,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dibenzyloxy-5-(benzyloxymethyl)tetrahydrofuran-2-carbonitrile, (2r,3r,4r,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile, Mfcd32702042, Ptn-57491
    Molecular Formula
    C33H31N5O4
    Molecular Weight
    561.6  g/mol
    InChI Key
    PJXBLWLWNWGFJO-TXLSGFARSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile
    2.1.2 InChI
    InChI=1S/C33H31N5O4/c34-22-33(29-17-16-27-32(35)36-23-37-38(27)29)31(41-20-26-14-8-3-9-15-26)30(40-19-25-12-6-2-7-13-25)28(42-33)21-39-18-24-10-4-1-5-11-24/h1-17,23,28,30-31H,18-21H2,(H2,35,36,37)/t28-,30-,31-,33+/m1/s1
    2.1.3 InChI Key
    PJXBLWLWNWGFJO-TXLSGFARSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)COCC2C(C(C(O2)(C#N)C3=CC=C4N3N=CN=C4N)OCC5=CC=CC=C5)OCC6=CC=CC=C6
    2.1.5 Isomeric SMILES
    C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@](O2)(C#N)C3=CC=C4N3N=CN=C4N)OCC5=CC=CC=C5)OCC6=CC=CC=C6
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1355357-49-1

    2. Remdesivir N-4 Intermediate

    3. (2r,3r,4r,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dibenzyloxy-5-(benzyloxymethyl)tetrahydrofuran-2-carbonitrile

    4. (2r,3r,4r,5r)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile

    5. Mfcd32702042

    6. Ptn-57491

    7. Schembl17712276

    8. Zb1789

    9. Bs-43679

    10. Cs-0135009

    11. D79391

    12. (2r,3r,4r,5r)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolane-2-carbonitrile

    13. 7-(1-cyano-2-o,3-o,5-o-tribenzyl-beta-d-ribofuranosyl)pyrrolo[2,1-f][1,2,4]triazine-4-amine

    2.3 Create Date
    2015-12-18
    3 Chemical and Physical Properties
    Molecular Weight 561.6 g/mol
    Molecular Formula C33H31N5O4
    XLogP33.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count11
    Exact Mass561.23760449 g/mol
    Monoisotopic Mass561.23760449 g/mol
    Topological Polar Surface Area117 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity883
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1