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    Sodium Tauroursodeoxycholate

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    2D Structure
    Also known as: 35807-85-3, Ursodeoxycholyltaurine sodium, Tauroursodeoxycholic acid sodium salt, Sodium tauroursodeoxycholate (tudc), Tauroursodeoxycholate sodium, Sodium tauroursodesoxycholate
    Molecular Formula
    C26H44NNaO6S
    Molecular Weight
    521.7  g/mol
    InChI Key
    IYPNVUSIMGAJFC-JUWYWQLMSA-M
    FDA UNII
    6X4JLR867N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    sodium;2-[[(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate
    2.1.2 InChI
    InChI=1S/C26H45NO6S.Na/c1-16(4-7-23(30)27-12-13-34(31,32)33)19-5-6-20-24-21(9-11-26(19,20)3)25(2)10-8-18(28)14-17(25)15-22(24)29;/h16-22,24,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33);/q;+1/p-1/t16-,17+,18-,19-,20+,21+,22+,24+,25+,26-;/m1./s1
    2.1.3 InChI Key
    IYPNVUSIMGAJFC-JUWYWQLMSA-M
    2.1.4 Canonical SMILES
    CC(CCC(=O)NCCS(=O)(=O)[O-])C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.[Na+]
    2.1.5 Isomeric SMILES
    C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
    2.2 Other Identifiers
    2.2.1 UNII
    6X4JLR867N
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Chenyl Taurine Sodium

    2. Tauroursodeoxycholate

    3. Tauroursodeoxycholate Sodium Salt

    4. Tauroursodeoxycholic Acid

    5. Tauroursodeoxycholic Acid, (3alpha,5alpha,7alpha)-isomer

    6. Tauroursodeoxycholic Acid, Monosodium Salt, (3alpha,5beta,7alpha)-isomer

    7. Taurursodiol

    8. Tudca

    9. Ursodoxicoltaurine

    2.3.2 Depositor-Supplied Synonyms

    1. 35807-85-3

    2. Ursodeoxycholyltaurine Sodium

    3. Tauroursodeoxycholic Acid Sodium Salt

    4. Sodium Tauroursodeoxycholate (tudc)

    5. Tauroursodeoxycholate Sodium

    6. Sodium Tauroursodesoxycholate

    7. Tauroursodeoxycholate (sodium)

    8. Tauroursodeoxycholate Sodium Salt

    9. 6x4jlr867n

    10. Sodium Taurochenodesoxycholate

    11. Taurochenodeoxycholic Acid Sodium Salt

    12. Tudca Sodium

    13. Tauroursodeoxycholic Acid Sodium Salt (90%)

    14. P2sd3phq3y

    15. Chenyl Taurine Sodium

    16. Unii-6x4jlr867n

    17. Tudc

    18. Nsc 681055

    19. Unii-p2sd3phq3y

    20. Tauroursodeoxycholatesodium

    21. Taurursodiol Sodium

    22. Ursodoxicoltaurine Sodium

    23. Schembl10695686

    24. Tauroursodeoxycholic Acidsodium Salt

    25. Sodium;2-[[(4r)-4-[(3r,5s,7s,8r,9s,10s,13r,14s,17r)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonate

    26. Hy-19696a

    27. S7896

    28. Akos016005356

    29. Ccg-269868

    30. Cs-5351

    31. 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)ethanesulfonic Acid Monosodium Salt

    32. Ethanesulfonic Acid, 2-(((3alpha,5beta,7alpha)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, Monosodium Salt

    33. Ethanesulfonic Acid, 2-(((3alpha,5beta,7beta)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, Sodium Salt (1:1)

    34. Ursodoxicoltaurine Sodium [who-dd]

    35. C74842

    36. Q27265654

    37. 3a,7ss-dihydroxy-5ss-cholan-24-oic Acid N-(2-sulfoethyl)amide

    38. Ethanesulfonic Acid, 2-(((3.alpha.,5.beta.,7.beta.)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, Monosodium Salt

    39. Ethanesulfonic Acid, 2-(((3.alpha.,5.beta.,7.beta.)-3,7-dihydroxy-24-oxocholan-24-yl)amino)-, Sodium Salt (1:1)

    2.4 Create Date
    2010-07-26
    3 Chemical and Physical Properties
    Molecular Weight 521.7 g/mol
    Molecular Formula C26H44NNaO6S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count7
    Exact Mass521.27870358 g/mol
    Monoisotopic Mass521.27870358 g/mol
    Topological Polar Surface Area135 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity864
    Isotope Atom Count0
    Defined Atom Stereocenter Count10
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Antiviral Agents

    Agents used in the prophylaxis or therapy of VIRUS DISEASES. Some of the ways they may act include preventing viral replication by inhibiting viral DNA polymerase; binding to specific cell-surface receptors and inhibiting viral penetration or uncoating; inhibiting viral protein synthesis; or blocking late stages of virus assembly. (See all compounds classified as Antiviral Agents.)

    Cholagogues and Choleretics

    Gastrointestinal agents that stimulate the flow of bile into the duodenum (cholagogues) or stimulate the production of bile by the liver (choleretic). (See all compounds classified as Cholagogues and Choleretics.)