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    Henagliflozin

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
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    2D Structure
    Also known as: Shr3824, Shr-3824, 1623804-44-3, Unii-21p2m98388, 21p2m98388, (1r,2s,3s,4r,5r)-5-(4-chloro-3-(4-ethoxy-3-fluorobenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
    Molecular Formula
    C22H24ClFO7
    Molecular Weight
    454.9  g/mol
    InChI Key
    HYTPDMFFHVZBOR-VNXMGFANSA-N
    FDA UNII
    21P2M98388
    Henagliflozin has been used in trials studying the treatment of Type 2 Diabetes.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,2S,3S,4R,5R)-5-[4-chloro-3-[(4-ethoxy-3-fluorophenyl)methyl]phenyl]-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol
    2.1.2 InChI
    InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22+/m0/s1
    2.1.3 InChI Key
    HYTPDMFFHVZBOR-VNXMGFANSA-N
    2.1.4 Canonical SMILES
    CCOC1=C(C=C(C=C1)CC2=C(C=CC(=C2)C34C(C(C(C(O3)(CO4)CO)O)O)O)Cl)F
    2.1.5 Isomeric SMILES
    CCOC1=C(C=C(C=C1)CC2=C(C=CC(=C2)[C@]34[C@@H]([C@H]([C@@H]([C@](O3)(CO4)CO)O)O)O)Cl)F
    2.2 Other Identifiers
    2.2.1 UNII
    21P2M98388
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Shr-3824

    2.3.2 Depositor-Supplied Synonyms

    1. Shr3824

    2. Shr-3824

    3. 1623804-44-3

    4. Unii-21p2m98388

    5. 21p2m98388

    6. (1r,2s,3s,4r,5r)-5-(4-chloro-3-(4-ethoxy-3-fluorobenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol

    7. 1358579-22-2

    8. Starbld0041053

    9. Henagliflozin [who-dd]

    10. Chembl4297431

    11. Schembl19461614

    12. Akos040752005

    13. Db11939

    14. Hy-123011

    15. Cs-0079855

    16. Q27253567

    17. ((1r,2s,3s,4r,5r)-5-(4-chloro-3-(4-ethoxy-3-fluorobenzyl)phenyl)-1-(hydroxymethyl)-6,8-dioxabicyclo(3.2.1)octane-2,3,4-triol

    18. .beta.-d-glucopyranose, 1,6-anhydro-1-c-(4-chloro-3-((4-ethoxy-3-fluorophenyl)methyl)phenyl)-5-c-(hydroxymethyl)-

    2.4 Create Date
    2012-03-12
    3 Chemical and Physical Properties
    Molecular Weight 454.9 g/mol
    Molecular Formula C22H24ClFO7
    XLogP31.8
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area109
    Heavy Atom Count31
    Formal Charge0
    Complexity629
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1