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Chemistry

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Also known as: 804-30-8, Fursultiamin, Alinamin f, Ttfd, Thiamine tetrahydrofurfuryl disulfide, Thiamin tetrahydrofurfuryl disulfide

Molecular Formula

C₁₇H₂₆N₄O₃S₂

Molecular Weight

398.5 g/mol

InChI Key

JTLXCMOFVBXEKD-FOWTUZBSSA-N

FDA UNII

05J61265PX

Compound used for therapy of thiamine deficiency. It has also been suggested for several non-deficiency disorders but has not yet proven useful.

1 2D Structure

Fursultiamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(E)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide

2.1.2 InChI

InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+

2.1.3 InChI Key

JTLXCMOFVBXEKD-FOWTUZBSSA-N

2.1.4 Canonical SMILES

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSCC2CCCO2)C

2.1.5 Isomeric SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCO)/SSCC2CCCO2)/C

2.2 Other Identifiers

2.2.1 UNII

05J61265PX

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Disulfide, Thiamine Tetrahydrofurfuryl

2. Fursultiamin

3. Fursultiamin Hydrochloride

4. Fursultiamin Monohydrochloride

5. Hydrochloride, Fursultiamin

6. Monohydrochloride, Fursultiamin

7. Thiamine Tetrahydrofurfuryl Disulfide

2.3.2 Depositor-Supplied Synonyms

1. 804-30-8

2. Fursultiamin

3. Alinamin F

4. Ttfd

5. Thiamine Tetrahydrofurfuryl Disulfide

6. Thiamin Tetrahydrofurfuryl Disulfide

7. Diteftin

8. Alinamin-f

9. Aliaron F

10. Judolor

11. Fursultiamine Hydrochloride

12. Linamin

13. 05j61265px

14. Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(4-hydroxy-1-methyl-2-(((tetrahydro-2-furanyl)methyl)dithio)-1-butenyl)-

15. N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[(e)-5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide

16. (e)-n-((4-amino-2-methylpyrimidin-5-yl)methyl)-n-(5-hydroxy-3-(((tetrahydrofuran-2-yl)methyl)disulfanyl)pent-2-en-2-yl)formamide

17. N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)formamide

18. Retar B1

19. Retar-b(sub 1)

20. Fursultiamina

21. Fursultiaminum

22. Fursultiamine [inn:jan]

23. Tetrahydrofurfuryl Thiamine Disulfide

24. Fursultiaminum [inn-latin]

25. Fursultiamina [inn-spanish]

26. Formamide, N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-n-[4-hydroxy-1-methyl-2-[[(tetrahydro-2-furanyl)methyl]dithio]-1-butenyl]-

27. N-((4-amino-2-methylpyrimidin-5-yl)methyl)-n-(5-hydroxy-3-(((tetrahydrofuran-2-yl)methyl)disulfanyl)pent-2-en-2-yl)formamide

28. Einecs 212-357-1

29. Brn 0052964

30. Fursutiamine

31. Unii-05j61265px

32. Ncgc00188432-01

33. N-((4-amino-2-methylpyrimidin-5-yl)methyl)-n-((1e)-4-hydroxy-1-methyl-2-((tetrahydrofuran-2-ylmethyl)disulfanyl)but-1-en-1-yl)formamide

34. N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-{(1e)-4-hydroxy-1-methyl-2-[(tetrahydrofuran-2-ylmethyl)disulfanyl]but-1-en-1-yl}formamide

35. Prestwick2_001007

36. Prestwick3_001007

37. Dsstox_cid_3084

38. Fursultiamine [mi]

39. Fursultiamine [inn]

40. Fursultiamine [jan]

41. Dsstox_rid_76867

42. Dsstox_gsid_23084

43. Schembl24002

44. Schembl24003

45. Bspbio_001133

46. 5-25-12-00167 (beilstein Handbook Reference)

47. Mls006010098

48. Fursultiamine [mart.]

49. Fursultiamine [who-dd]

50. Bpbio1_001247

51. Chembl1740659

52. Chebi:91836

53. Chebi:135636

54. Hy-b2082

55. Tox21_112989

56. Mfcd00867383

57. Akos015961066

58. Ac-4505

59. Cs-8111

60. Db08966

61. Ncgc00179291-01

62. Ncgc00179291-04

63. 10238-39-8

64. As-14765

65. Cas-804-30-8

66. Formamide, N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(4-hydroxy-1-methyl-2-((tetrahydrofurfuryl)dithio)-1-butenyl)-

67. N-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-n-[(e)-4-hydroxy-1-methyl-2-(tetrahydrofuran-2-ylmethyldisulfanyl)but-1-enyl]formamide

68. Smr001827667

69. Ab00443520

70. S6614

71. 804f308

72. A839907

73. Q-201140

74. Q5509734

75. Brd-a71157293-003-03-5

76. N-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-n-[(e)-5-hydroxy-3-(2-oxolanylmethyldisulfanyl)pent-2-en-2-yl]formamide

77. N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[5-hydroxy-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]formamide

78. N-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-n-[(e)-5-oxidanyl-3-(oxolan-2-ylmethyldisulfanyl)pent-2-en-2-yl]methanamide

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₆N₄O₃S₂
Molecular Weight	398.5 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	398.14463305 g/mol
Monoisotopic Mass	398.14463305 g/mol
Topological Polar Surface Area	152 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	481
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1