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    6-Bromo-2-Chloro-8-Cyclopentyl-5- Methylpyrido[2,3-D]Pyrimidin-7(8H)-One manufacturers and suppliers on PharmaCompass

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    6-Bromo-2-Chloro-8-Cyclopentyl-5- Methylpyrido[2,3-D]Pyrimidin-7(8H)-One

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    6-Bromo-2-Chloro-8-Cyclopentyl-5- Methylpyrido[2,3-D]Pyrimidin-7(8H)-One
    Also known as:
    Molecular Formula
    C39H30N10Na4O13S4
    Molecular Weight
    1066.9  g/mol
    InChI Key
    BLERKJHFMZLRPH-UHFFFAOYSA-J
    1 2D Structure

    6-Bromo-2-Chloro-8-Cyclopentyl-5- Methylpyrido[2,3-D]Pyrimidin-7(8H)-One

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tetrasodium;3-[[4-[[4-[[4-[(4,8-disulfonatonaphthalen-2-yl)diazenyl]-3-methylcyclohexa-2,5-dien-1-ylidene]amino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]imino]-2-methylcyclohexa-2,5-dien-1-yl]diazenyl]naphthalene-1,5-disulfonate
    2.1.2 InChI
    InChI=1S/C39H34N10O13S4.4Na/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56;;;;/h3-12,15-20,31-32,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,40,43,44,45);;;;/q;4*+1/p-4
    2.1.3 InChI Key
    BLERKJHFMZLRPH-UHFFFAOYSA-J
    2.1.4 Canonical SMILES
    CC1=CC(=NC2=NC(=NC(=N2)NCCO)N=C3C=CC(C(=C3)C)N=NC4=CC5=C(C=CC=C5S(=O)(=O)[O-])C(=C4)S(=O)(=O)[O-])C=CC1N=NC6=CC7=C(C=CC=C7S(=O)(=O)[O-])C(=C6)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
    2.2 Create Date
    2017-11-15
    3 Chemical and Physical Properties
    Molecular Weight 1066.9 g/mol
    Molecular Formula C39H30N10Na4O13S4
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count9
    Exact Mass1066.0467429 g/mol
    Monoisotopic Mass1066.0467429 g/mol
    Topological Polar Surface Area407 Ų
    Heavy Atom Count70
    Formal Charge0
    Complexity2290
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count2
    Covalently Bonded Unit Count5
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