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    Technical details about CAS 124832-31-1, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 124832-31-1

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    PharmaCompass

    Inke S.A: APIs manufacturing plant.

    ChemWerth works in generic API development & supply, non-infringement patent strategy development and regulatory support.

    2D Structure
    1. Also known as:
    Molecular Formula
    C21H26N6O6
    Molecular Weight
    458.5  g/mol
    InChI Key
    ZQSUAJRZJTUOEA-HNNXBMFYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(2-amino-6-oxo-3H-purin-9-yl)methoxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
    2.1.2 InChI
    InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1
    2.1.3 InChI Key
    ZQSUAJRZJTUOEA-HNNXBMFYSA-N
    2.1.4 Canonical SMILES
    CC(C)C(C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
    2.1.5 Isomeric SMILES
    CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)NC(=O)OCC3=CC=CC=C3
    2.2 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 458.5 g/mol
    Molecular Formula C21H26N6O6
    XLogP31.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count12
    Exact Mass458.19138257 g/mol
    Monoisotopic Mass458.19138257 g/mol
    Topological Polar Surface Area159 A^2
    Heavy Atom Count33
    Formal Charge0
    Complexity726
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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