Please Wait
Applying Filters...
Menu
Xls
2D Structure
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

2D Structure

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 Weight 368.5 g/mol
Molecular Formula C16H20N2O4S2
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass368.08644947 g/mol
Monoisotopic Mass368.08644947 g/mol
Topological Polar Surface Area157 Ų
Heavy Atom Count24
Formal Charge0
Complexity346
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 ATC Code

N - Nervous system

N06 - Psychoanaleptics

N06B - Psychostimulants, agents used for adhd and nootropics

N06BX - Other psychostimulants and nootropics

N06BX02 - Pyritinol