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    BUILDING BLOCK

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    Chemistry

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    Also known as: 84043-28-7
    Molecular Formula
    C14H19IN2O6
    Molecular Weight
    438.21  g/mol
    InChI Key
    LGQAEHYXRMFPHS-IVZWLZJFSA-N
    CAS 84043-28-7
    1 2D Structure

    CAS 84043-28-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2,2-dimethylpropanoate
    2.1.2 InChI
    InChI=1S/C14H19IN2O6/c1-14(2,3)12(20)22-6-9-8(18)4-10(23-9)17-5-7(15)11(19)16-13(17)21/h5,8-10,18H,4,6H2,1-3H3,(H,16,19,21)/t8-,9+,10+/m0/s1
    2.1.3 InChI Key
    LGQAEHYXRMFPHS-IVZWLZJFSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)I)O
    2.1.5 Isomeric SMILES
    CC(C)(C)C(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)I)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 84043-28-7

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 438.21 g/mol
    Molecular Formula C14H19IN2O6
    XLogP30.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass438.02878 g/mol
    Monoisotopic Mass438.02878 g/mol
    Topological Polar Surface Area105 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity556
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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