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    Also known as: 2346620-53-7, Cs-0143218, [(3ar,4r,6r,6ar)-6-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2,2-dimethyl-tetrahydro-2h-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-methylpropanoate
    Molecular Formula
    C16H22N2O7
    Molecular Weight
    354.35  g/mol
    InChI Key
    ORYLGPPOEFBRMM-OJAKKHQRSA-N
    CAS 2346620-53-7
    1 2D Structure

    CAS 2346620-53-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C16H22N2O7/c1-8(2)14(20)22-7-9-11-12(25-16(3,4)24-11)13(23-9)18-6-5-10(19)17-15(18)21/h5-6,8-9,11-13H,7H2,1-4H3,(H,17,19,21)/t9-,11-,12-,13-/m1/s1
    2.1.3 InChI Key
    ORYLGPPOEFBRMM-OJAKKHQRSA-N
    2.1.4 Canonical SMILES
    CC(C)C(=O)OCC1C2C(C(O1)N3C=CC(=O)NC3=O)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(=O)NC3=O)OC(O2)(C)C
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2346620-53-7

    2. Cs-0143218

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

    2.3 Create Date
    2020-08-12
    3 Chemical and Physical Properties
    Molecular Weight 354.35 g/mol
    Molecular Formula C16H22N2O7
    XLogP30.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area103
    Heavy Atom Count25
    Formal Charge0
    Complexity616
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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