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    CAS 155405-80-4 manufacturers and suppliers on PharmaCompass

    Athena Pharmaceutiques is a Partner of Choice for Drug Delivery & Life Cycle Management.

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    Kikkoman Biochemifa Company advances global health and safety through precision-driven innovation in biotech and food testing.

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    Rusan Pharma: Over 30 years of specializing in the treatment of Addiction and Pain Management.

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    TransoPharm USA works in the Sourcing and Management of Active Pharmaceutical Ingredients.

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    Moehs Group, a reference company in the production of pharmaceutical active ingredients.

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    BUILDING BLOCK

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    Chemistry

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    Also known as:
    Molecular Formula
    C16H16N4O3
    Molecular Weight
    312.32  g/mol
    InChI Key
    GDEKSBCRJKAARB-UHFFFAOYSA-N
    CAS 155405-80-4
    1 2D Structure

    CAS 155405-80-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
    2.1.2 InChI
    InChI=1S/C16H16N4O3/c1-23-15(22)10-5-2-9(3-6-10)4-7-11-8-18-13-12(11)14(21)20-16(17)19-13/h2-3,5-6,8H,4,7H2,1H3,(H4,17,18,19,20,21)
    2.1.3 InChI Key
    GDEKSBCRJKAARB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)N=C(N3)N
    2.1.5 Isomeric SMILES
    COC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)N=C(N3)N
    2.2 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 312.32 g/mol
    Molecular Formula C16H16N4O3
    XLogP31.3
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass312.12224039 g/mol
    Monoisotopic Mass312.12224039 g/mol
    Topological Polar Surface Area110 A^2
    Heavy Atom Count23
    Formal Charge0
    Complexity500
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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