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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Pyrithioxin, 1098-97-1, Pyrithioxine, Bonifen, Encefabol, Pyridoxine disulfide

Molecular Formula

C₁₆H₂₀N₂O₄S₂

Molecular Weight

368.5 g/mol

InChI Key

SIXLXDIJGIWWFU-UHFFFAOYSA-N

FDA UNII

AK5Q5FZH2R

A neurotropic agent which reduces permeability of blood-brain barrier to phosphate. It has no vitamin B6 activity.

1 2D Structure

Pyritinol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

2.1.2 InChI

InChI=1S/C16H20N2O4S2/c1-9-15(21)13(5-19)11(3-17-9)7-23-24-8-12-4-18-10(2)16(22)14(12)6-20/h3-4,19-22H,5-8H2,1-2H3

2.1.3 InChI Key

SIXLXDIJGIWWFU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=NC=C(C(=C1O)CO)CSSCC2=CN=C(C(=C2CO)O)C

2.2 Other Identifiers

2.2.1 UNII

AK5Q5FZH2R

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Bonifen

2. Dipyridoxolyldisulfide

3. Encephabol

4. Enerbol

5. Hydrochloride, Pyritinol

6. Piriditol

7. Piritinol

8. Piritoxina

9. Pyridoxinedisulfide

10. Pyrithioxin

11. Pyrithioxine

12. Pyritinol Hydrochloride

2.3.2 Depositor-Supplied Synonyms

1. Pyrithioxin

2. 1098-97-1

3. Pyrithioxine

4. Bonifen

5. Encefabol

6. Pyridoxine Disulfide

7. Piritinol

8. Bonol

9. Epocan

10. Vitamin B6 Disulfide

11. Dipyridoxolyldisulfide

12. Biocefalin

13. Pyridoxine-5-disulfide

14. Pyrithioxine [jan]

15. Ak5q5fzh2r

16. Nsc-759229

17. 5,5'-(disulfanediylbis(methylene))bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)

18. Pyrithioxine Hydrochloride

19. 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methylpyridin-3-ol

20. Pyritinol (inn)

21. 4-pyridinemethanol, 3,3'-[dithiobis(methylene)]bis[5-hydroxy-6-methyl-

22. Pyrithioxine (jan)

23. Pyritioxine

24. Pyritinol [inn]

25. Piritinolo [dcit]

26. Piritinolo

27. Pyritinolum

28. Piritinol [inn-spanish]

29. Pyritinolum [inn-latin]

30. 4-pyridinemethanol, 3,3'-(dithiobis(methylene))bis(5-hydroxy-6-methyl-

31. 5,5'-[dithiobis(methylene)]bis[4-(hydroxymethyl)-2-methylpyridin-3-ol]

32. Pyritinol [inn:ban:dcf]

33. Ncgc00166140-01

34. Einecs 214-150-1

35. Unii-ak5q5fzh2r

36. 5,5'-(disulfanediyldimethanediyl)bis[4-(hydroxymethyl)-2-methylpyridin-3-ol]

37. Pyritinol [mi]

38. Pyritinol, Pyrithioxin

39. 3,3'-(dithiobis(methylene))bis(5-hydroxy-6-methyl-4-pyridinemethanol)

40. 4-pyridinemethanol, 3,3'-(dithiodimethylene)bis(5-hydroxy-6-methyl-

41. Pyritinol [who-dd]

42. Mls004712044

43. Schembl150551

44. Chembl488093

45. Pyrithioxin, Analytical Standard

46. Dtxsid3048362

47. Chebi:135554

48. Hms3264m15

49. Hms3886m13

50. Pharmakon1600-01505762

51. Hy-b0910

52. 3,3'-(dithiodimethylene)bis(5-hydroxy-6-methyl-4-pyridinemethanol)

53. Bbl028281

54. Mfcd00151477

55. Nsc759229

56. S5141

57. Stk801801

58. Zinc37866091

59. 5,5'-disulfanediylbis(methylene)bis(4-(hydroxymethyl)-2-methylpyridin-3-ol)

60. Akos005066380

61. Ccg-213980

62. Db13084

63. Nsc 759229

64. 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methyl-pyridin-3-ol

65. Ac-12193

66. As-13595

67. Smr001550535

68. Sbi-0207045.p001

69. Db-050233

70. Ft-0674240

71. P2250

72. C71346

73. D02160

74. Ab00375835_02

75. A802103

76. Q416361

77. Sr-01000872772

78. Sr-01000872772-1

79. W-108702

80. Brd-k82181219-001-01-9

81. Bis(4-hydroxymethyl-5-hydroxy-6-methyl-3-pyridylmethyl)disulfide

82. 5,5'-(dithiodimethylene) Bis[3-hydroxy-4-hydroxymethyl-2-methylpyridine]

83. 5,5'-(dithiodimethylene)bis[3-hydroxy-4-hydroxymethyl-2-methylpyridine]

84. 5,5'-[disulfanediylbis(methylene)]bis[4-(hydroxymethyl)-2-methyl-3-pyridinol]

85. 4-(hydroxymethyl)-5-[[[4-(hydroxymethyl)-6-methyl-5-oxidanyl-pyridin-3-yl]methyldisulfanyl]methyl]-2-methyl-pyridin-3-ol

86. 5-[[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyldisulfanyl]methyl]-4-(hydroxymethyl)-2-methyl-3-pyridinol

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀N₂O₄S₂
Molecular Weight	368.5 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	368.08644947 g/mol
Monoisotopic Mass	368.08644947 g/mol
Topological Polar Surface Area	157 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	346
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	1