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    AM003

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 822Xls

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    2D Structure
    Also known as: Mls000562879, Chembl1731547, Am003, Hms2222g15, Smr000453695
    Molecular Formula
    C20H19N5O4
    Molecular Weight
    393.4  g/mol
    InChI Key
    IZMNNUPSRDMEKL-BZUAXINKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[9-[(2R,4R,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]purin-6-yl]benzamide
    2.1.2 InChI
    InChI=1S/C20H19N5O4/c1-2-8-28-14-9-16(29-15(14)10-26)25-12-23-17-18(21-11-22-19(17)25)24-20(27)13-6-4-3-5-7-13/h1,3-7,11-12,14-16,26H,8-10H2,(H,21,22,24,27)/t14-,15-,16-/m1/s1
    2.1.3 InChI Key
    IZMNNUPSRDMEKL-BZUAXINKSA-N
    2.1.4 Canonical SMILES
    C#CCOC1CC(OC1CO)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4
    2.1.5 Isomeric SMILES
    C#CCO[C@@H]1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Mls000562879

    2. Chembl1731547

    3. Am003

    4. Hms2222g15

    5. Smr000453695

    2.3 Create Date
    2007-10-11
    3 Chemical and Physical Properties
    Molecular Weight 393.4 g/mol
    Molecular Formula C20H19N5O4
    XLogP30.3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area111
    Heavy Atom Count29
    Formal Charge0
    Complexity619
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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