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    CAS 10023-48-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Thiamin phosphate, Thiamin monophosphate, Thiamine phosphate, 10023-48-0, Monophosphothiamine, Thmp
    Molecular Formula
    C12H18N4O4PS+
    Molecular Weight
    345.34  g/mol
    InChI Key
    HZSAJDVWZRBGIF-UHFFFAOYSA-O
    Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate.
    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
    2.1.2 InChI
    InChI=1S/C12H17N4O4PS/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)/p+1
    2.1.3 InChI Key
    HZSAJDVWZRBGIF-UHFFFAOYSA-O
    2.1.4 Canonical SMILES
    CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Monophosphate, Thiamine

    2. Phosphoester, Thiamine

    3. Thiamine Phosphoester

    2.2.2 Depositor-Supplied Synonyms

    1. Thiamin Phosphate

    2. Thiamin Monophosphate

    3. Thiamine Phosphate

    4. 10023-48-0

    5. Monophosphothiamine

    6. Thmp

    7. Phosphothiaminum

    8. Tiamina Monofosfato

    9. Chebi:9533

    10. 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium

    11. 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl Dihydrogen Phosphate

    12. 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium

    13. Thiamine(1+) Monophosphate

    14. 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium

    15. Tps

    16. Ncgc00164500-01

    17. Aneurine Monophosphate

    18. Thiamin Dihydrogenphosphate

    19. Bmse000699

    20. Schembl94444

    21. Aneurin-monophosphorsaeureester

    22. Gtpl4580

    23. Chembl1236378

    24. Dtxsid6048389

    25. Bdbm92961

    26. Zinc1532839

    27. Akos030242384

    28. Ncgc00164500-02

    29. Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-,chloride (1:1)

    30. C01081

    31. Q60998707

    32. Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-

    2.3 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 345.34 g/mol
    Molecular Formula C12H18N4O4PS+
    XLogP3-0.1
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count6
    Exact Mass345.07863824 g/mol
    Monoisotopic Mass345.07863824 g/mol
    Topological Polar Surface Area151 Ų
    Heavy Atom Count22
    Formal Charge1
    Complexity413
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    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

    Vitamin B Complex

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