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    CAS 714269-57-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 714269-57-5, Methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-alpha-d-glucopyranoside, (2s,3r,4s,5s,6r)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol, (2s,3r,4s,5s,6r)-2-[4-chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3,4,5-triol, Methyl 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-alpha-d-glucopyranoside, Methyl 1-c-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-alpha-d-glucopyranoside
    Molecular Formula
    C22H27ClO7
    Molecular Weight
    438.9  g/mol
    InChI Key
    GKTWLVVOULBRDU-BDHVOXNPSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
    2.1.2 InChI
    InChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
    2.1.3 InChI Key
    GKTWLVVOULBRDU-BDHVOXNPSA-N
    2.1.4 Canonical SMILES
    CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3(C(C(C(C(O3)CO)O)O)O)OC)Cl
    2.1.5 Isomeric SMILES
    CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 714269-57-5

    2. Methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-alpha-d-glucopyranoside

    3. (2s,3r,4s,5s,6r)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol

    4. (2s,3r,4s,5s,6r)-2-[4-chloro-3-(4-ethoxybenzyl)phenyl]-6-(hydroxymethyl)-2-methoxy-tetrahydropyran-3,4,5-triol

    5. Methyl 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-alpha-d-glucopyranoside

    6. Methyl 1-c-{4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl}-alpha-d-glucopyranoside

    7. Methoxy Dapagliflozin

    8. Unii-bwh63g5pjq

    9. Bwh63g5pjq

    10. Schembl3799163

    11. Dtxsid50647404

    12. Amy16482

    13. Mfcd27923102

    14. Zinc38428909

    15. Akos022175168

    16. Ac-27655

    17. As-47025

    18. Db-109072

    19. N-propargyl-1(r)-aminoindan Methanesulfonate

    20. J3.497.284b

    21. F11508

    22. 1?-methoxy Dapagliflozin, 1?-o-methyl Dapagliflozin

    23. (1r)-2,3-dihydro-n-2-propynl-1h-inden-1-amine Methanesulfonate

    24. Methyl 1-(3-(4-ethoxybenzyl)-4-chlorophenyl)-alpha-d-glucopyranoside

    25. Alpha-d-glucopyranoside, Methyl 1-c-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-

    26. (2s,3r,4s,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl) Phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol

    27. Methyl 1-c-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-?-d-glucopyranoside; (2s,3r,5s,6r)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2h-pyran-3,4,5-triol

    2.3 Create Date
    2008-06-09
    3 Chemical and Physical Properties
    Molecular Weight 438.9 g/mol
    Molecular Formula C22H27ClO7
    XLogP32.1
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count7
    Exact Mass438.1445309 g/mol
    Monoisotopic Mass438.1445309 g/mol
    Topological Polar Surface Area109 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity530
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1