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Suanfarma Suanfarma

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    Technical details about Cocarboxylase, learn more about the structure, uses, toxicity, action, side effects and more

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    Cocarboxylase

    APIs // Active Pharmaceutical Ingredients

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    2D Structure
    1. Also known as:
    Molecular Formula
    C12H19ClN4O7P2S
    Molecular Weight
    460.77  g/mol
    InChI Key
    YXVCLPJQTZXJLH-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [2-[3-[(4-amino-2-methylpyrimidin-1-ium-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidophosphoryl] hydrogen phosphate;hydrochloride
    2.1.2 InChI
    InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H
    2.1.3 InChI Key
    YXVCLPJQTZXJLH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOP(=O)([O-])OP(=O)(O)[O-].Cl
    2.1.5 Isomeric SMILES
    CC1=C(SC=[N+]1CC2=C[NH+]=C(N=C2N)C)CCOP(=O)([O-])OP(=O)(O)[O-].Cl
    2.2 Create Date
    2016-09-26
    3 Chemical and Physical Properties
    Molecular Weight 460.77 g/mol
    Molecular Formula C12H19ClN4O7P2S
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count8
    Exact Mass460.0138218 g/mol
    Monoisotopic Mass460.0138218 g/mol
    Topological Polar Surface Area204 A^2
    Heavy Atom Count27
    Formal Charge0
    Complexity557
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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