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    Odiparcil

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    DIGITAL CONTENT

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    2D Structure
    Also known as: 137215-12-4, Odiparcil [inn], Fik1414zi8, Gsk 424323, 2h-1-benzopyran-2-one, 4-methyl-7-[(5-thio-beta-d-xylopyranosyl)oxy]-, 4-methyl-7-(((2r,3r,4s,5s)-3,4,5-trihydroxytetrahydro-2h-thiopyran-2-yl)oxy)-2h-chromen-2-one
    Molecular Formula
    C15H16O6S
    Molecular Weight
    324.4  g/mol
    InChI Key
    JRHNIQQUVJOPQC-AQNFWKISSA-N
    FDA UNII
    FIK1414ZI8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-methyl-7-[(2R,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
    2.1.2 InChI
    InChI=1S/C15H16O6S/c1-7-4-12(17)21-11-5-8(2-3-9(7)11)20-15-14(19)13(18)10(16)6-22-15/h2-5,10,13-16,18-19H,6H2,1H3/t10-,13+,14-,15-/m1/s1
    2.1.3 InChI Key
    JRHNIQQUVJOPQC-AQNFWKISSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=O)OC2=C1C=CC(=C2)OC3C(C(C(CS3)O)O)O
    2.1.5 Isomeric SMILES
    CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H](CS3)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    FIK1414ZI8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 137215-12-4

    2. Odiparcil [inn]

    3. Fik1414zi8

    4. Gsk 424323

    5. 2h-1-benzopyran-2-one, 4-methyl-7-[(5-thio-beta-d-xylopyranosyl)oxy]-

    6. 4-methyl-7-(((2r,3r,4s,5s)-3,4,5-trihydroxytetrahydro-2h-thiopyran-2-yl)oxy)-2h-chromen-2-one

    7. Odiparcil [who-dd]

    8. Dsstox_cid_31428

    9. Dsstox_rid_97314

    10. Unii-fik1414zi8

    11. Dsstox_gsid_57639

    12. Schembl4515803

    13. Chembl2107763

    14. Dtxsid4057639

    15. Tox21_113853

    16. Zinc31597280

    17. 4-methyl-7-[(2r,3r,4s,5s)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one

    18. Db06609

    19. Gsk-424323

    20. Ncgc00253734-01

    21. Bo167288

    22. Sb 424323

    23. Cas-137215-12-4

    24. E98880

    25. Q27278001

    26. 4-methyl-7-(5-thio-beta-d-xylopyranosyloxy)-2h-chromen-2-one

    27. 4-methyl-2-oxo-2h-1-benzopyran-7-yl 5-thio-beta-d-xylopyranoside

    28. 2h-1-benzopyran-2-one, 4-methyl-7-[(5-thio-b-d-xylopyranosyl)oxy]-

    29. 4-methyl-7-(5-thio-.beta.-d-xylopyranosyloxy)-2h-chromen-2-one

    30. 7-((2r,3r,4s,5s)-tetrahydro-3,4,5-trihydroxy-2h-thiopyran-2-yloxy)-4-methyl-2h-chromen-2-one

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 324.4 g/mol
    Molecular Formula C15H16O6S
    XLogP30.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count2
    Exact Mass324.06675940 g/mol
    Monoisotopic Mass324.06675940 g/mol
    Topological Polar Surface Area122 Ų
    Heavy Atom Count22
    Formal Charge0
    Complexity467
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in atrial fibrillation, cardiovascular disorders, thrombosis, and venous thromboembolism.