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    CAS 1030825-21-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 1030825-21-8, Methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-d-glucopyranoside, (3r,4s,5s,6r)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol, Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucopyranoside, Methyl 1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-d-glucopyranoside, D-glucopyranoside, methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-
    Molecular Formula
    C25H27FO6S
    Molecular Weight
    474.5  g/mol
    InChI Key
    UKGXVMIGVXOCSH-JUIXOQOVSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3R,4S,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
    2.1.2 InChI
    InChI=1S/C25H27FO6S/c1-14-3-6-17(25(31-2)24(30)23(29)22(28)20(13-27)32-25)11-16(14)12-19-9-10-21(33-19)15-4-7-18(26)8-5-15/h3-11,20,22-24,27-30H,12-13H2,1-2H3/t20-,22-,23+,24-,25?/m1/s1
    2.1.3 InChI Key
    UKGXVMIGVXOCSH-JUIXOQOVSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C2(C(C(C(C(O2)CO)O)O)O)OC)CC3=CC=C(S3)C4=CC=C(C=C4)F
    2.1.5 Isomeric SMILES
    CC1=C(C=C(C=C1)C2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)CC3=CC=C(S3)C4=CC=C(C=C4)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1030825-21-8

    2. Methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-d-glucopyranoside

    3. (3r,4s,5s,6r)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

    4. Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucopyranoside

    5. Methyl 1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-d-glucopyranoside

    6. D-glucopyranoside, Methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-

    7. Schembl1777596

    8. Dtxsid40677371

    9. Amy38766

    10. Cs-m2282

    11. Mfcd21496493

    12. Akos025401967

    13. Ac-27654

    14. Cs-13219

    15. F51539

    16. A900210

    17. 1-(1-methoxyglucopyranosyl)-4-methyl-3-[5-(4-fluorophenyl)-2-thienylmethyl]-benzene

    18. D-glucopyranoside,methyl 1-c-[3-[[5-(4-fluorophenyl)-2-thienyl]methyl]-4-methylphenyl]-

    19. Methyl 1-c-(3-{[5-(4-fluoro-phenyl)-2-thienyl]methyl}-4-methylphenyl)-d-glucopyranoside

    20. Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl-4-methylphenyl)-d-lucopyranoside

    21. Methyl 1-c-(3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylphenyl)-d-glucopyranoside

    22. Methyl 1-c-(3-{[5-(4-fluorophenyl)-2-thienyl]methyl-4-methylphenyl)-d-glucopyranoside

    2.3 Create Date
    2010-11-01
    3 Chemical and Physical Properties
    Molecular Weight 474.5 g/mol
    Molecular Formula C25H27FO6S
    XLogP33
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass474.15123791 g/mol
    Monoisotopic Mass474.15123791 g/mol
    Topological Polar Surface Area128 Ų
    Heavy Atom Count33
    Formal Charge0
    Complexity634
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1