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CAS 41468-25-1

CAS 41468-25-1

Chemistry

Chemistry

Manufacturers/Suppliers

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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

CAS 41468-25-1

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 Formula	C₈H₁₂NO₇P
Molecular Weight	265.16 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	265.03513872 g/mol
Monoisotopic Mass	265.03513872 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	292
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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.