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    Technical details about Prestwick3_001007, learn more about the structure, uses, toxicity, action, side effects and more

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    Prestwick3_001007

    APIs // Active Pharmaceutical Ingredients

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    ANALYTICAL SOLUTION(s)

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    2D Structure
    Also known as: 804-30-8, Fursultiamin, Alinamin f, Ttfd, Thiamine tetrahydrofurfuryl disulfide, Thiamin tetrahydrofurfuryl disulfide
    Molecular Formula
    C17H26N4O3S2
    Molecular Weight
    398.5  g/mol
    InChI Key
    JTLXCMOFVBXEKD-FOWTUZBSSA-N
    FDA UNII
    05J61265PX
    Compound used for therapy of thiamine deficiency. It has also been suggested for several non-deficiency disorders but has not yet proven useful.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide
    2.1.2 InChI
    InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+
    2.1.3 InChI Key
    JTLXCMOFVBXEKD-FOWTUZBSSA-N
    2.1.4 Canonical SMILES
    CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C
    2.1.5 Isomeric SMILES
    CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCO)/SSCC2CCCO2)/C
    2.2 Other Identifiers
    2.2.1 UNII
    05J61265PX
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Disulfide, Thiamine Tetrahydrofurfuryl

    2. Fursultiamin

    3. Fursultiamin Hydrochloride

    4. Fursultiamin Monohydrochloride

    5. Hydrochloride, Fursultiamin

    6. Monohydrochloride, Fursultiamin

    7. Thiamine Tetrahydrofurfuryl Disulfide

    2.3.2 Depositor-Supplied Synonyms

    1. 804-30-8

    2. Fursultiamin

    3. Alinamin F

    4. Ttfd

    5. Thiamine Tetrahydrofurfuryl Disulfide

    6. Thiamin Tetrahydrofurfuryl Disulfide

    7. Diteftin

    8. Alinamin-f

    9. Aliaron F

    10. Judolor

    11. Fursultiamine Hydrochloride

    12. Linamin

    13. 05j61265px

    14. Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(4-hydroxy-1-methyl-2-(((tetrahydro-2-furanyl)methyl)dithio)-1-butenyl)-

    15. N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(e)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide

    16. (e)-n-((4-amino-2-methylpyrimidin-5-yl)methyl)-n-(5-hydroxy-3-(((tetrahydrofuran-2-yl)methyl)disulfanyl)pent-2-en-2-yl)formamide

    17. N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)formamide

    18. Retar B1

    19. Retar-b(sub 1)

    20. Fursultiamina

    21. Fursultiaminum

    22. Fursultiamine [inn:jan]

    23. Tetrahydrofurfuryl Thiamine Disulfide

    24. Fursultiaminum [inn-latin]

    25. Fursultiamina [inn-spanish]

    26. Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-n-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-

    27. N-((4-amino-2-methylpyrimidin-5-yl)methyl)-n-(5-hydroxy-3-(((tetrahydrofuran-2-yl)methyl)disulfanyl)pent-2-en-2-yl)formamide

    28. Einecs 212-357-1

    29. Brn 0052964

    30. Fursutiamine

    31. Unii-05j61265px

    32. Ncgc00188432-01

    33. N-((4-amino-2-methylpyrimidin-5-yl)methyl)-n-((1e)-4-hydroxy-1-methyl-2-((tetrahydrofuran-2-ylmethyl)disulfanyl)but-1-en-1-yl)formamide

    34. N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-{(1e)-4-hydroxy-1-methyl-2-[(tetrahydrofuran-2-ylmethyl)disulfanyl]but-1-en-1-yl}formamide

    35. Prestwick2_001007

    36. Prestwick3_001007

    37. Dsstox_cid_3084

    38. Fursultiamine [mi]

    39. Fursultiamine [inn]

    40. Fursultiamine [jan]

    41. Dsstox_rid_76867

    42. Dsstox_gsid_23084

    43. Schembl24002

    44. Schembl24003

    45. Bspbio_001133

    46. 5-25-12-00167 (beilstein Handbook Reference)

    47. Mls006010098

    48. Fursultiamine [mart.]

    49. Fursultiamine [who-dd]

    50. Bpbio1_001247

    51. Chembl1740659

    52. Chebi:91836

    53. Chebi:135636

    54. Hy-b2082

    55. Tox21_112989

    56. Mfcd00867383

    57. Akos015961066

    58. Ac-4505

    59. Cs-8111

    60. Db08966

    61. Ncgc00179291-01

    62. Ncgc00179291-04

    63. 10238-39-8

    64. As-14765

    65. Cas-804-30-8

    66. Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)-

    67. N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-n-[(e)-4-hydroxy-1-methyl-2-(tetrahydrofuran-2-ylmethyldisulfanyl)but-1-enyl]formamide

    68. Smr001827667

    69. Ab00443520

    70. S6614

    71. 804f308

    72. A839907

    73. Q-201140

    74. Q5509734

    75. Brd-a71157293-003-03-5

    76. N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-n-[(e)-5-hydroxy-3-(2-oxolanylmethyldisulfanyl)pent-2-en-2-yl]formamide

    77. N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide

    78. N-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-n-[(e)-5-oxidanyl-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]methanamide

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 398.5 g/mol
    Molecular Formula C17H26N4O3S2
    XLogP30.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count9
    Exact Mass398.14463305 g/mol
    Monoisotopic Mass398.14463305 g/mol
    Topological Polar Surface Area152 Ų
    Heavy Atom Count26
    Formal Charge0
    Complexity481
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Vitamin B Complex

    A group of water-soluble vitamins, some of which are COENZYMES. (See all compounds classified as Vitamin B Complex.)

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