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    SAMe-1,4-Butanedisulfonate

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    $ API Ref.Price (USD/KG) : 341Xls

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    2D Structure
    Also known as: 101020-79-5, Ademethionine 1,4-butanedisulfonate, [(3s)-3-amino-3-carboxypropyl]-[[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonate;butane-1,4-disulfonic acid, S-adenosylmethione-1,4-butanedisulfonate, Mfcd11111819, Akos024259134
    Molecular Formula
    C42H74N12O28S8
    Molecular Weight
    1451.6  g/mol
    InChI Key
    QWARKYOPJRNOOU-RLUFNZFXSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonate;butane-1,4-disulfonic acid
    2.1.2 InChI
    InChI=1S/2C15H22N6O5S.3C4H10O6S2/c2*1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;3*5-11(6,7)3-1-2-4-12(8,9)10/h2*5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);3*1-4H2,(H,5,6,7)(H,8,9,10)/t2*7-,8+,10+,11+,14+,27?;;;/m00.../s1
    2.1.3 InChI Key
    QWARKYOPJRNOOU-RLUFNZFXSA-N
    2.1.4 Canonical SMILES
    C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.C[S+](CCC(C(=O)O)N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)[O-])CS(=O)(=O)[O-]
    2.1.5 Isomeric SMILES
    C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)O)CS(=O)(=O)O.C(CCS(=O)(=O)[O-])CS(=O)(=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 101020-79-5

    2. Ademethionine 1,4-butanedisulfonate

    3. [(3s)-3-amino-3-carboxypropyl]-[[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;butane-1,4-disulfonate;butane-1,4-disulfonic Acid

    4. S-adenosylmethione-1,4-butanedisulfonate

    5. Mfcd11111819

    6. Akos024259134

    7. Ac-32157

    8. As-13888

    9. D83220

    10. J-000309

    11. S-adenosylmethione-1,4-butanedisulfonate Sodium Salt

    12. (3s)-5-[(3-amino-3-carboxypropyl)methylsulfonio]-5-deoxy-adenosine1,4-butanedisulfonate1,4-butanedisulfonate(2:1:2)

    2.3 Create Date
    2014-05-08
    3 Chemical and Physical Properties
    Molecular Weight 1451.6 g/mol
    Molecular Formula C42H74N12O28S8
    Hydrogen Bond Donor Count14
    Hydrogen Bond Acceptor Count38
    Rotatable Bond Count27
    Exact Mass1450.2501191 g/mol
    Monoisotopic Mass1450.2501191 g/mol
    Topological Polar Surface Area749 Ų
    Heavy Atom Count90
    Formal Charge0
    Complexity1040
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5