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    CAS 1191237-80-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1191237-80-5, Remdesivir o-desphosphate acetonide impurity, D-altrononitrile, 2-c-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-o-(1-methylethylidene)-, (3ar,4r,6r,6ar)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3ah-furo[3,4-d][1,3]dioxole-4-carbonitrile, Schembl12393281, Ac-31304
    Molecular Formula
    C15H17N5O4
    Molecular Weight
    331.33  g/mol
    InChI Key
    IJCOKJGMVJGKBB-CGEWXTDFSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
    2.1.2 InChI
    InChI=1S/C15H17N5O4/c1-14(2)23-11-9(5-21)22-15(6-16,12(11)24-14)10-4-3-8-13(17)18-7-19-20(8)10/h3-4,7,9,11-12,21H,5H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15+/m1/s1
    2.1.3 InChI Key
    IJCOKJGMVJGKBB-CGEWXTDFSA-N
    2.1.4 Canonical SMILES
    CC1(OC2C(OC(C2O1)(C#N)C3=CC=C4N3N=CN=C4N)CO)C
    2.1.5 Isomeric SMILES
    CC1(O[C@@H]2[C@H](O[C@@]([C@@H]2O1)(C#N)C3=CC=C4N3N=CN=C4N)CO)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1191237-80-5

    2. Remdesivir O-desphosphate Acetonide Impurity

    3. D-altrononitrile, 2-c-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-o-(1-methylethylidene)-

    4. (3ar,4r,6r,6ar)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3ah-furo[3,4-d][1,3]dioxole-4-carbonitrile

    5. Schembl12393281

    6. Ac-31304

    7. As-84449

    8. Hy-136597

    9. Cs-0131976

    10. E75022

    11. (4r)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxole-4-carbonitrile

    12. 2-c-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-3,4-o-(1-methylethylidene)-d-altrononitrile

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 331.33 g/mol
    Molecular Formula C15H17N5O4
    XLogP3-1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count2
    Exact Mass331.12805404 g/mol
    Monoisotopic Mass331.12805404 g/mol
    Topological Polar Surface Area128 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity565
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1