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    CAS 43157-50-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 43157-50-2, 2-mercaptoadenosine, 6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1h-purine-2-thione, Adenosine, 1,2-dihydro-2-thioxo-, Cangrelor impurity 6, Chembl4761218
    Molecular Formula
    C10H13N5O4S
    Molecular Weight
    299.31  g/mol
    InChI Key
    LTESOZAUMTUKQX-UUOKFMHZSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione
    2.1.2 InChI
    InChI=1S/C10H13N5O4S/c11-7-4-8(14-10(20)13-7)15(2-12-4)9-6(18)5(17)3(1-16)19-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,20)/t3-,5-,6-,9-/m1/s1
    2.1.3 InChI Key
    LTESOZAUMTUKQX-UUOKFMHZSA-N
    2.1.4 Canonical SMILES
    C1=NC2=C(NC(=S)N=C2N1C3C(C(C(O3)CO)O)O)N
    2.1.5 Isomeric SMILES
    C1=NC2=C(NC(=S)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 43157-50-2

    2. 2-mercaptoadenosine

    3. 6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1h-purine-2-thione

    4. Adenosine, 1,2-dihydro-2-thioxo-

    5. Cangrelor Impurity 6

    6. Chembl4761218

    7. (2s,3r,4s,5r)-2-(6-amino-2-mercapto-9h-purin-9-yl)-5-(hydroxymethyl)-tetrahydrofuran-3,4-diol

    8. 6-amino-9-((2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-3,9-dihydro-2h-purine-2-thione

    9. 2-thiodenosine

    10. Adenosine,1,2-dihydro-2-thioxo-

    11. Schembl2463630

    12. Schembl8862402

    13. Ammd00034

    14. Dtxsid70195735

    15. Bdbm50552883

    16. Mfcd00171540

    17. Zinc33986063

    18. Akos026674387

    19. Am85769

    20. 6-amino-9-((2r,3r,4s,5r)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-3,9-dihydro-purine-2-thione

    21. Ac-30416

    22. Ds-11969

    23. Cs-0078716

    24. 6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3h-purine-2-thione

    2.3 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 299.31 g/mol
    Molecular Formula C10H13N5O4S
    XLogP3-2.4
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count2
    Exact Mass299.06882509 g/mol
    Monoisotopic Mass299.06882509 g/mol
    Topological Polar Surface Area168 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity548
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1