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    Cocarboxylase Tetrahydrate

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: 68684-55-9, Cocarboxylase tetrahydrate [who-dd], [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate;tetrahydrate, Thiamine diphosphate free ester tetrahydrate, Thiamine diphosphate free ester tetrahydrate [mi], 749xrf8js6
    Molecular Formula
    C12H26N4O11P2S
    Molecular Weight
    496.37  g/mol
    InChI Key
    KLOLNRGPRQYTIW-UHFFFAOYSA-N
    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]ethoxy-hydroxyphosphoryl] hydrogen phosphate;tetrahydrate
    2.1.2 InChI
    InChI=1S/C12H18N4O7P2S.4H2O/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);4*1H2
    2.1.3 InChI Key
    KLOLNRGPRQYTIW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)[O-].O.O.O.O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 68684-55-9

    2. Cocarboxylase Tetrahydrate [who-dd]

    3. [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] Hydrogen Phosphate;tetrahydrate

    4. Thiamine Diphosphate Free Ester Tetrahydrate

    5. Thiamine Diphosphate Free Ester Tetrahydrate [mi]

    6. 749xrf8js6

    7. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, Inner Salt, P,p'-dioxide, Tetrahydrate

    8. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, Inner Salt, Hydrate (1:4)

    9. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, Inner Salt, Tetrahydrate

    10. Unii-749xrf8js6

    11. Cocarboxylase- Tetrahydrat

    12. Trimethylammoniumformiate

    13. Bcp14856

    14. Mfcd00150680

    15. Akos015896586

    16. 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium P,p'-dioxide Tetrahydrate

    17. 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydrogen Phosphonatooxy)(hydroxy)phosphoryloxy)ethyl)-4-methylthiazol-3-ium Tetrahydrate

    2.3 Create Date
    2010-05-14
    3 Chemical and Physical Properties
    Molecular Weight 496.37 g/mol
    Molecular Formula C12H26N4O11P2S
    Hydrogen Bond Donor Count7
    Hydrogen Bond Acceptor Count15
    Rotatable Bond Count8
    Exact Mass496.07940283 g/mol
    Monoisotopic Mass496.07940283 g/mol
    Topological Polar Surface Area204 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity565
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5