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    CAS 2346620-54-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2346620-54-8, Cs-0143220, [(3ar,4r,6r,6ar)-2,2-dimethyl-6-[2-oxo-4-(1h-1,2,4-triazol-1-yl)-1,2-dihydropyrimidin-1-yl]-tetrahydro-2h-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-methylpropanoate
    Molecular Formula
    C18H23N5O6
    Molecular Weight
    405.4  g/mol
    InChI Key
    KHRVXGYHTALJEX-NMFUWQPSSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3aR,4R,6R,6aR)-2,2-dimethyl-4-[2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C18H23N5O6/c1-10(2)16(24)26-7-11-13-14(29-18(3,4)28-13)15(27-11)22-6-5-12(21-17(22)25)23-9-19-8-20-23/h5-6,8-11,13-15H,7H2,1-4H3/t11-,13-,14-,15-/m1/s1
    2.1.3 InChI Key
    KHRVXGYHTALJEX-NMFUWQPSSA-N
    2.1.4 Canonical SMILES
    CC(C)C(=O)OCC1C2C(C(O1)N3C=CC(=NC3=O)N4C=NC=N4)OC(O2)(C)C
    2.1.5 Isomeric SMILES
    CC(C)C(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=CC(=NC3=O)N4C=NC=N4)OC(O2)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2346620-54-8

    2. Cs-0143220

    3. [(3ar,4r,6r,6ar)-2,2-dimethyl-6-[2-oxo-4-(1h-1,2,4-triazol-1-yl)-1,2-dihydropyrimidin-1-yl]-tetrahydro-2h-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-methylpropanoate

    2.3 Create Date
    2019-12-06
    3 Chemical and Physical Properties
    Molecular Weight 405.4 g/mol
    Molecular Formula C18H23N5O6
    XLogP30.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area117
    Heavy Atom Count29
    Formal Charge0
    Complexity738
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1