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    CAS 41468-25-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 41468-25-1, Pyridoxal 5-phosphate monohydrate, Pyridoxal 5'-phosphate monohydrate, (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate hydrate, Pyridoxal phosphate monohydrate, Pyridoxal-5-phosphate monohydrate
    Molecular Formula
    C8H12NO7P
    Molecular Weight
    265.16  g/mol
    InChI Key
    CEEQUQSGVRRXQI-UHFFFAOYSA-N
    FDA UNII
    5V5IOJ8338
    This is the active form of VITAMIN B 6 serving as a coenzyme for synthesis of amino acids, neurotransmitters (serotonin, norepinephrine), sphingolipids, aminolevulinic acid. During transamination of amino acids, pyridoxal phosphate is transiently converted into pyridoxamine phosphate (PYRIDOXAMINE).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate;hydrate
    2.1.2 InChI
    InChI=1S/C8H10NO6P.H2O/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14;/h2-3,11H,4H2,1H3,(H2,12,13,14);1H2
    2.1.3 InChI Key
    CEEQUQSGVRRXQI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O.O
    2.2 Other Identifiers
    2.2.1 UNII
    5V5IOJ8338
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Phosphate, Pyridoxal

    2. Pyridoxal 5 Phosphate

    3. Pyridoxal 5-phosphate

    4. Pyridoxal P

    5. Pyridoxal Phosphate

    6. Pyridoxal-p

    2.3.2 Depositor-Supplied Synonyms

    1. 41468-25-1

    2. Pyridoxal 5-phosphate Monohydrate

    3. Pyridoxal 5'-phosphate Monohydrate

    4. (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl Dihydrogen Phosphate Hydrate

    5. Pyridoxal Phosphate Monohydrate

    6. Pyridoxal-5-phosphate Monohydrate

    7. Pyridoxal-5'-phosphate Monohydrate

    8. Mfcd00149414

    9. Pyridoxal Phosphate (hydrate)

    10. Pyridoxal Phosphate (monohydrate)

    11. Pyridoxal Phosphate [jan]

    12. Pyridoxal 5'-phosphate (hydrate)

    13. 5v5ioj8338

    14. Pyridoxal 5'-phosphate (monohydrate)

    15. Mc-1

    16. Pyridoxal 5'-?phosphate (monohydrate)

    17. (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl Dihydrogen Phosphate;hydrate

    18. 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde Monohydrate

    19. P5p

    20. (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl Dihydrogen Phosphate Hydrate(1:x)

    21. Dsstox_cid_26594

    22. Dsstox_rid_81751

    23. Dsstox_gsid_46594

    24. Phosphopyridoxal Monohydrate

    25. Pyridoxyl Phosphate Monohydrate

    26. Cas-41468-25-1

    27. Pyridoxal-5-phosphate, Monohydrate

    28. Ncgc00166300-01

    29. Avastrem

    30. Cardoxal

    31. Tardoxal

    32. Unii-5v5ioj8338

    33. 3-hydroxy-2-methyl-5-([phosphonooxy]methyl)-4-pyridinecarboxaldehyde Monohydrate

    34. Hipyridoxin (tn)

    35. Pyridoxal, 5-(dihydrogen Phosphate), Monohydrate

    36. Pyridoxal-5-monophosphoric Acid Ester Monohydrate

    37. Vitamin B6 Metabolite

    38. 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde 5-phosphate Monohydrate

    39. 4-pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-, Monohydrate

    40. Pyridoxal-5'

    41. Schembl827100

    42. Chembl3181870

    43. Dtxsid7046594

    44. Chebi:192625

    45. Act03487

    46. Amy22229

    47. Bcp14972

    48. Bcp20447

    49. Hy-w011727a

    50. Pyridoxal Phosphate [mart.]

    51. Pyridoxal Phosphate Hydrate (jp17)

    52. Tox21_112399

    53. S4871

    54. Akos024370824

    55. Tox21_112399_1

    56. Ccg-267094

    57. (4-formyl-5-hydroxy-6-methyl-3-pyridyl)methyl Dihydrogen Phosphate Monohydrate

    58. Pyridoxal 5??-phosphate Hydrate

    59. Ncgc00166300-02

    60. Pyridoxal Phosphate Hydrate [jan]

    61. Ac-30878

    62. Sy061598

    63. Db-049764

    64. Cs-0099254

    65. Ft-0639717

    66. D00006

    67. D87584

    68. 468p251

    69. Pyridoxal 5-phosphate Monohydrate [who-dd]

    70. J-524134

    71. Pyridoxal 5'-phosphate Monohydrate, >=97.0% (nt)

    72. Q27888204

    73. Pyridoxal 5 Inverted Exclamation Mark -phosphate Monohydrate

    74. (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyldihydrogenphosphatehydrate

    75. (4-ormyl-5-hydroxy-6-methylpyridin-3-yl)methyl Dihydrogen Phosphate;hydrate

    76. (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl Dihydrogen Phosphate Xhydrate(1:x)

    77. 3-hydroxy-2-methyl-5-((phosphonoxy)methyl)-4-pyridinecarboxaldehyde Hydrate

    78. 3-hydroxy-2-methyl-5-[(phosphonooxy)-methyl]-4-pyridinecarboxaldehyde,monohydrate

    79. 4-pyridinecarboxaldehyde, 3-hydroxy-2-methyl-5-((phosphonooxy)methyl)-, Hydrate (1:1)

    80. Phosphoric Acid Mono-(4-formyl-5-hydroxy-6-methyl-pyridin--ylmethyl) Ester; Compound With Genericinorganic Neutral Component

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 265.16 g/mol
    Molecular Formula C8H12NO7P
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count4
    Exact Mass265.03513872 g/mol
    Monoisotopic Mass265.03513872 g/mol
    Topological Polar Surface Area118 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity292
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Indication

    Investigated for use/treatment in coronary artery disease.

    5 Pharmacology and Biochemistry
    5.1 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.)

    5.2 Mechanism of Action

    MC-1 is a biologically active natural product which can be regarded as a chemical entity that has been evolutionarily selected and validated for binding to particular protein domains. Thus, its underlying structural architecture, or scaffold, has already been biologically established as safe and active, providing a powerful guiding principle for novel drug and library development.