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    Bisbentiamine

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Bisbentiamine, 2667-89-2, Ncgc00183879-01, Beston (tn), Bisbentiamine (jan/inn), Benzoylthiamindisulfid
    Molecular Formula
    C38H42N8O6S2
    Molecular Weight
    770.9  g/mol
    InChI Key
    IWXAZSAGYJHXPX-LYWFMZLMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-benzoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] benzoate
    2.1.2 InChI
    InChI=1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25-,34-26-
    2.1.3 InChI Key
    IWXAZSAGYJHXPX-LYWFMZLMSA-N
    2.1.4 Canonical SMILES
    CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOC(=O)C2=CC=CC=C2)SSC(=C(C)N(CC3=CN=C(N=C3N)C)C=O)CCOC(=O)C4=CC=CC=C4)C
    2.1.5 Isomeric SMILES
    CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOC(=O)C3=CC=CC=C3)/CCOC(=O)C4=CC=CC=C4)/C)C=O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Bisbentiamine

    2.2.2 Depositor-Supplied Synonyms

    1. Bisbentiamine

    2. 2667-89-2

    3. Ncgc00183879-01

    4. Beston (tn)

    5. Bisbentiamine (jan/inn)

    6. Benzoylthiamindisulfid

    7. Dsstox_cid_28512

    8. Dsstox_rid_82784

    9. Dsstox_gsid_48586

    10. Schembl25228

    11. Chembl2105814

    12. Tox21_112915

    13. Zinc85537006

    14. Akos025310180

    15. Cas-2667-89-2

    16. D01284

    17. 667b892

    18. A818555

    19. [(e)-4-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-3-[[(e)-2-[(4-amino-2-methyl-pyrimidin-5-yl)methyl-formyl-amino]-1-(2-benzoyloxyethyl)prop-1-enyl]disulfanyl]pent-3-enyl] Benzoate;bisbentiamine

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 770.9 g/mol
    Molecular Formula C38H42N8O6S2
    XLogP34
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count19
    Exact Mass770.26687344 g/mol
    Monoisotopic Mass770.26687344 g/mol
    Topological Polar Surface Area247 Ų
    Heavy Atom Count54
    Formal Charge0
    Complexity1200
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1