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    Tofogliflozin

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

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    2D Structure
    Also known as: 903565-83-3, Csg 452, Tofogliflozin [inn], Tofogliflozin anhydrous, Csg-452, (3s,3'r,4's,5's,6'r)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1h-2-benzofuran-3,2'-oxane]-3',4',5'-triol
    Molecular Formula
    C22H26O6
    Molecular Weight
    386.4  g/mol
    InChI Key
    VWVKUNOPTJGDOB-BDHVOXNPSA-N
    FDA UNII
    554245W62T
    Tofogliflozin has been used in trials studying the treatment and prevention of Diabetes Mellitus Type 2.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
    2.1.2 InChI
    InChI=1S/C22H26O6/c1-2-13-3-5-14(6-4-13)9-15-7-8-16-12-27-22(17(16)10-15)21(26)20(25)19(24)18(11-23)28-22/h3-8,10,18-21,23-26H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
    2.1.3 InChI Key
    VWVKUNOPTJGDOB-BDHVOXNPSA-N
    2.1.4 Canonical SMILES
    CCC1=CC=C(C=C1)CC2=CC3=C(COC34C(C(C(C(O4)CO)O)O)O)C=C2
    2.1.5 Isomeric SMILES
    CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2
    2.2 Other Identifiers
    2.2.1 UNII
    554245W62T
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)spiro(isobenzofuran-1(3h),2'-(2h)pyran)-3',4',5'-triol

    2. Apleway

    3. Csg452

    4. Deberza

    5. Tofogliflozin Anhydrous

    6. Tofogliflozin Hydrate

    2.3.2 Depositor-Supplied Synonyms

    1. 903565-83-3

    2. Csg 452

    3. Tofogliflozin [inn]

    4. Tofogliflozin Anhydrous

    5. Csg-452

    6. (3s,3'r,4's,5's,6'r)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1h-2-benzofuran-3,2'-oxane]-3',4',5'-triol

    7. R-7201

    8. 903565-83-3 (free)

    9. 554245w62t

    10. (1s,3'r,4's,5's,6'r)-6-(4-ethylbenzyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3h-spiro[isobenzofuran-1,2'-pyran]-3',4',5'-triol

    11. Spiro(isobenzofuran-1(3h),2'-(2h)pyran)-3',4',5'-triol,6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-,(1s,3'r,4's,5's,6'r)-

    12. Apleway

    13. Deberza

    14. Tofogliflozin Anyhydrous

    15. Ro4998452

    16. Ro-4998452

    17. Unii-554245w62t

    18. Tofogliflozin [mi]

    19. Ec 619-989-0

    20. Schembl903156

    21. Tofogliflozin [who-dd]

    22. Gtpl9395

    23. Chembl2110731

    24. Csg452;csg-452

    25. Dtxsid90238097

    26. Chebi:136041

    27. Bdbm50396779

    28. Zinc35826342

    29. Db11824

    30. Compound 16d [pmid: 22889351]

    31. Ncgc00485920-01

    32. Ac-31468

    33. Q27261271

    34. (1s,3'r,4's,5's,6'r)-6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-spiro(isobenzofuran-1(3h), 2'-(2h)pyran)-3',4',5'-triol

    35. (1s,3'r,4's,5's,6'r)-6-((4-ethylphenyl)methyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3h-spiro(2-benzofuran-1,2'-pyran)-3',4',5'-triol

    2.4 Create Date
    2010-10-11
    3 Chemical and Physical Properties
    Molecular Weight 386.4 g/mol
    Molecular Formula C22H26O6
    XLogP31.5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass386.17293854 g/mol
    Monoisotopic Mass386.17293854 g/mol
    Topological Polar Surface Area99.4 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity521
    Isotope Atom Count0
    Defined Atom Stereocenter Count5
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Sodium-Glucose Transporter 2 Inhibitors

    Compounds that inhibit SODIUM-GLUCOSE TRANSPORTER 2. They lower blood sugar by preventing the reabsorption of glucose by the kidney and are used in the treatment of TYPE 2 DIABETES MELLITUS. (See all compounds classified as Sodium-Glucose Transporter 2 Inhibitors.)