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    CAS 273724-21-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 273724-21-3, Thiamine monophosphate chloride dihydrate, Sineurina, Thiamine monophosphate chloride*dihydrat e, Monophosphothiamine dihydrate, J75f6ga5ep
    Molecular Formula
    C12H22ClN4O6PS
    Molecular Weight
    416.82  g/mol
    InChI Key
    FANVXQCOBPOPEG-UHFFFAOYSA-N
    FDA UNII
    J75F6GA5EP
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride;dihydrate
    2.1.2 InChI
    InChI=1S/C12H17N4O4PS.ClH.2H2O/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;;;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H;2*1H2
    2.1.3 InChI Key
    FANVXQCOBPOPEG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.O.O.[Cl-]
    2.2 Other Identifiers
    2.2.1 UNII
    J75F6GA5EP
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 273724-21-3

    2. Thiamine Monophosphate Chloride Dihydrate

    3. Sineurina

    4. Thiamine Monophosphate Chloride*dihydrat E

    5. Monophosphothiamine Dihydrate

    6. J75f6ga5ep

    7. Thiamine Monophosphate Dihydrate

    8. Thiamine Monophosphate (chloride) (dihydrate)

    9. 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium Chloride Dihydrate

    10. 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl Dihydrogen Phosphate;chloride;dihydrate

    11. 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-thiazolium Chloride Dihydrate

    12. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, Chloride, Dihydrate

    13. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, Chloride, Hydrate (1:1:2)

    14. Unii-j75f6ga5ep

    15. Aneurine Monophosphate Chloride

    16. Dtxsid501036039

    17. Mfcd00150731

    18. Thiamine Monophosphate Chloride Dihydrat

    19. Ft-0701037

    20. J-016750

    2.4 Create Date
    2015-10-05
    3 Chemical and Physical Properties
    Molecular Weight 416.82 g/mol
    Molecular Formula C12H22ClN4O6PS
    Hydrogen Bond Donor Count5
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count6
    Exact Mass416.0686203 g/mol
    Monoisotopic Mass416.0686203 g/mol
    Topological Polar Surface Area153 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity413
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4