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    Bisphosphocin

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Nu-3, Bisphosphocin nu-3, Bisphosphocin (nu-3), 8bk3483ow5, 3'-thymidylic acid, monobutyl ester, 5'-(butyl hydrogen phosphate), 403717-06-6
    Molecular Formula
    C18H32N2O11P2
    Molecular Weight
    514.4  g/mol
    InChI Key
    ZXQBUNYVGNOEBQ-ARFHVFGLSA-N
    FDA UNII
    8BK3483OW5
    Bisphosphocin Nu-3 is under investigation in clinical trial NCT02737722 (Topically Applied Bisphosphocin Nu-3 on Infected Diabetic Ulcers of Subjects With Type I or II Diabetes Mellitus).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2R,3S,5R)-3-[butoxy(hydroxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl butyl hydrogen phosphate
    2.1.2 InChI
    InChI=1S/C18H32N2O11P2/c1-4-6-8-27-32(23,24)29-12-15-14(31-33(25,26)28-9-7-5-2)10-16(30-15)20-11-13(3)17(21)19-18(20)22/h11,14-16H,4-10,12H2,1-3H3,(H,23,24)(H,25,26)(H,19,21,22)/t14-,15+,16+/m0/s1
    2.1.3 InChI Key
    ZXQBUNYVGNOEBQ-ARFHVFGLSA-N
    2.1.4 Canonical SMILES
    CCCCOP(=O)(O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCCCC
    2.1.5 Isomeric SMILES
    CCCCOP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OCCCC
    2.2 Other Identifiers
    2.2.1 UNII
    8BK3483OW5
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Nu-3

    2. Bisphosphocin Nu-3

    3. Bisphosphocin (nu-3)

    4. 8bk3483ow5

    5. 3'-thymidylic Acid, Monobutyl Ester, 5'-(butyl Hydrogen Phosphate)

    6. 403717-06-6

    7. Unii-8bk3483ow5

    8. Schembl958510

    9. Chembl4297360

    10. Q27270143

    11. 1-(3,5-bis-o-(butoxyhydroxyphosphinyl)-2-deoxy-d-erythro-pentofuranosyl)-5-methyl-2,4(1h,3h)-pyrimidinedione

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 514.4 g/mol
    Molecular Formula C18H32N2O11P2
    XLogP30.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count14
    Exact Mass514.14813384 g/mol
    Monoisotopic Mass514.14813384 g/mol
    Topological Polar Surface Area170 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity821
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1