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    Chemistry

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    Also known as: Thiamine disulfide [jan], Ujv8k21ykl, 67-16-3, Thiamine disulfide (jan), Algoneurina, Daiomin
    Molecular Formula
    C24H34N8O4S2
    Molecular Weight
    562.7  g/mol
    InChI Key
    GFEGEDUIIYDMOX-BMJUYKDLSA-N
    FDA UNII
    UJV8K21YKL
    Thiamine Disulfide
    1 2D Structure

    Thiamine Disulfide

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide
    2.1.2 InChI
    InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15-,22-16-
    2.1.3 InChI Key
    GFEGEDUIIYDMOX-BMJUYKDLSA-N
    2.1.4 Canonical SMILES
    CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C
    2.1.5 Isomeric SMILES
    CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCO)/CCO)/C)C=O
    2.2 Other Identifiers
    2.2.1 UNII
    UJV8K21YKL
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(n-((4-amino-2-methyl-5-pyrimidinyl)-methyl)formamide)

    2. Thiamine Disulphide

    2.3.2 Depositor-Supplied Synonyms

    1. Thiamine Disulfide [jan]

    2. Ujv8k21ykl

    3. 67-16-3

    4. Thiamine Disulfide (jan)

    5. Algoneurina

    6. Daiomin

    7. Aneurin Disulfide

    8. Thiamine Disulfide(tds)

    9. Unii-ujv8k21ykl

    10. Thiaminedisulfide

    11. Tds

    12. Einecs 200-644-4

    13. Allynate F (tn)

    14. Vitamin B1 Disulfide

    15. Schembl397372

    16. Chembl416503

    17. Thiamine Disulfide [mi]

    18. Thiamine Disulfide [who-dd]

    19. Zinc3873942

    20. Akos015963367

    21. Ac-19866

    22. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl)bis(n-(4-amino-2-methyl-5-pyrimidinyl)methyl))formamide

    23. C18377

    24. D03299

    25. 100502-51-0

    26. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl))bis(n-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide)

    27. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl))bis(n-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide), (z,z)

    28. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(n-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide)

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 562.7 g/mol
    Molecular Formula C24H34N8O4S2
    XLogP3-0.5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count13
    Exact Mass562.21444394 g/mol
    Monoisotopic Mass562.21444394 g/mol
    Topological Polar Surface Area235 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity767
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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    19-Jan-2021
    01-Aug-2024
    KGS
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