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    Nizubaglustat

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    2D Structure
    Also known as: Chembl3354637, 1633666-49-5, Nizubaglustat [inn], 2x6nhn9rrn, Schembl17132922, Bdbm50028257
    Molecular Formula
    C24H32FNO5
    Molecular Weight
    433.5  g/mol
    InChI Key
    IRIRASPSMMWZOM-CJRSTVEYSA-N
    FDA UNII
    2X6NHN9RRN
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R,4R,5S)-1-[5-[(3-fluoro-4-phenylphenyl)methoxy]pentyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
    2.1.2 InChI
    InChI=1S/C24H32FNO5/c25-20-13-17(9-10-19(20)18-7-3-1-4-8-18)16-31-12-6-2-5-11-26-14-22(28)24(30)23(29)21(26)15-27/h1,3-4,7-10,13,21-24,27-30H,2,5-6,11-12,14-16H2/t21-,22-,23+,24+/m0/s1
    2.1.3 InChI Key
    IRIRASPSMMWZOM-CJRSTVEYSA-N
    2.1.4 Canonical SMILES
    C1C(C(C(C(N1CCCCCOCC2=CC(=C(C=C2)C3=CC=CC=C3)F)CO)O)O)O
    2.1.5 Isomeric SMILES
    C1[C@@H]([C@H]([C@@H]([C@@H](N1CCCCCOCC2=CC(=C(C=C2)C3=CC=CC=C3)F)CO)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    2X6NHN9RRN
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Chembl3354637

    2. 1633666-49-5

    3. Nizubaglustat [inn]

    4. 2x6nhn9rrn

    5. Schembl17132922

    6. Bdbm50028257

    7. Hy-148786

    8. Cs-0641057

    9. (2s,3r,4r,5s)-1-[5-[(2-fluoro[1,1'-biphenyl]-4-yl)methoxy]pentyl]-2-(hydroxymethyl)-3,4,5-piperidinetriol

    10. (2s,3r,4r,5s)-1-{5-[(2-fluoro-[1,1'-biphenyl]-4- Yl)methoxy]pentyl}-2-(hydroxymethyl)piperidine-3,4,5-triol

    11. 3,4,5-piperidinetriol, 1-[5-[(2-fluoro[1,1'-biphenyl]-4-yl)methoxy]pentyl]-2-(hydroxymethyl)-, (2s,3r,4r,5s)-

    2.4 Create Date
    2015-12-18
    3 Chemical and Physical Properties
    Molecular Weight 433.5 g/mol
    Molecular Formula C24H32FNO5
    XLogP32.3
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count10
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area93.4
    Heavy Atom Count31
    Formal Charge0
    Complexity506
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1