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    Diquafosol

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    PharmaCompass
    $ API Ref.Price (USD/KG) : 8,436Xls

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    2D Structure
    Also known as: 211427-08-6, Ins365, Up4u, Diquafosol sodium, Kpy-998, De-089
    Molecular Formula
    C18H22N4Na4O23P4
    Molecular Weight
    878.2  g/mol
    InChI Key
    OWTGMPPCCUSXIP-FNXFGIETSA-J
    FDA UNII
    X8T9SBH9LL
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tetrasodium;[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
    2.1.2 InChI
    InChI=1S/C18H26N4O23P4.4Na/c23-9-1-3-21(17(29)19-9)15-13(27)11(25)7(41-15)5-39-46(31,32)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(26)14(28)16(42-8)22-4-2-10(24)20-18(22)30;;;;/h1-4,7-8,11-16,25-28H,5-6H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,19,23,29)(H,20,24,30);;;;/q;4*+1/p-4/t7-,8-,11-,12-,13-,14-,15-,16-;;;;/m1..../s1
    2.1.3 InChI Key
    OWTGMPPCCUSXIP-FNXFGIETSA-J
    2.1.4 Canonical SMILES
    C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+]
    2.1.5 Isomeric SMILES
    C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O.[Na+].[Na+].[Na+].[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    X8T9SBH9LL
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Diquafosol

    2. Ins 365

    3. Ins-365

    4. Ins365

    2.3.2 Depositor-Supplied Synonyms

    1. 211427-08-6

    2. Ins365

    3. Up4u

    4. Diquafosol Sodium

    5. Kpy-998

    6. De-089

    7. X8t9sbh9ll

    8. Diquafosol Tetrasodium Salt

    9. Diquafosol Tetrasodium [usan]

    10. Diquafosol Sodium (jan)

    11. Tetrasodium;[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] Phosphate

    12. Diquafosol Tetrasodium (usan)

    13. Uridine(5')tetraphospho(5')uridine Tetrasodium Salt

    14. Diquafosol (tetrasodium)

    15. Diquafosol Sodium [jan]

    16. Chembl1767408

    17. Ins-365

    18. Prolacria

    19. Diquas

    20. Unii-x8t9sbh9ll

    21. Ins365 Ophthalmic Solution

    22. U2p4

    23. Ex-a6122

    24. Diquafosol Tetrasodium [mart.]

    25. Diquafosol Tetrasodium [who-dd]

    26. Diquafosol Tetrasodium Salt [mi]

    27. Ac-36639

    28. D03864

    29. A900791

    30. P1,p4-diuridine 5'-tetraphosphate Tetrasodium Salt

    31. Q27293698

    32. Uridine 5'-(pentahydrogen Tetraphosphate), P'''-5'ester With Uridine, Tetrasodium Salt

    33. Uridine, 5'-(pentahydrogen Tetraphosphate), P'''-5'-ester With Uridine, Tetrasodium Salt

    34. Uridine, 5'-(pentahydrogen Tetraphosphate), P''' ->5'-ester With Uridine, Tetrasodium Salt

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 878.2 g/mol
    Molecular Formula C18H22N4Na4O23P4
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count23
    Rotatable Bond Count14
    Exact Mass877.9216081 g/mol
    Monoisotopic Mass877.9216081 g/mol
    Topological Polar Surface Area405 Ų
    Heavy Atom Count53
    Formal Charge0
    Complexity1460
    Isotope Atom Count0
    Defined Atom Stereocenter Count8
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5