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    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
    Ademetionine 1,4-Butanedisulfonate
    1 2D Structure

    Ademetionine 1,4-Butanedisulfonate

    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

    API Reference Price

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    29-Oct-2021
    20-Aug-2024
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