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Prestwick3_000654

Prestwick3_000654

Synopsis, Chemistry

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Also known as: 22457-89-2, Benphothiamine, Betivina, Benzoylthiamine monophosphate, S-benzoylthiamine o-monophosphate, S-benzoylthiamine monophosphate

Molecular Formula

C₁₉H₂₃N₄O₆PS

Molecular Weight

466.4 g/mol

InChI Key

BTNNPSLJPBRMLZ-LGMDPLHJSA-N

Benfotiamine has been investigated for the treatment and prevention of Diabetic Nephropathy and Diabetes Mellitus, Type 2.

1 2D Structure

Prestwick3_000654

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

S-[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] benzenecarbothioate

2.1.2 InChI

InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-

2.1.3 InChI Key

BTNNPSLJPBRMLZ-LGMDPLHJSA-N

2.1.4 Canonical SMILES

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C

2.1.5 Isomeric SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCOP(=O)(O)O)\SC(=O)C2=CC=CC=C2)/C

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Benfothiamine

2. Benphothiamine

3. Btmp-benfo

4. Milgamma

5. Neurostop

6. S-benzoylthiamine Monophosphate

2.2.2 Depositor-Supplied Synonyms

1. 22457-89-2

2. Benphothiamine

3. Betivina

4. Benzoylthiamine Monophosphate

5. S-benzoylthiamine O-monophosphate

6. S-benzoylthiamine Monophosphate

7. Benfotiamina

8. Benfotiaminum

9. 22457-89-2 (free Acid)

10. S-[(z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl] Benzenecarbothioate

11. (z)-s-(2-(n-((4-amino-2-methylpyrimidin-5-yl)methyl)formamido)-5-(phosphonooxy)pent-2-en-3-yl) Benzothioate

12. S-[2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-(phosphonooxy)pent-2-en-3-yl] Benzenecarbothioate

13. Sr-01000872627

14. N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-n-(4-hydroxy-2-mercapto-1-methyl-1-butenyl)formamide S-benzoate O-phosphate

15. Chebi:41039

16. Prestwick_68

17. Biotamin (tn)

18. Mfcd00057343

19. Prestwick2_000654

20. Prestwick3_000654

21. Benfotiamine (jan/inn)

22. Bspbio_000687

23. Schembl188070

24. Bpbio1_000757

25. Chembl4303665

26. Schembl19184708

27. Hms1570c09

28. Hms2097c09

29. Hms3714c09

30. Zinc2015559

31. Stl453586

32. Akos015920320

33. Ac-8280

34. Ccg-220654

35. Db11748

36. Ncgc00179477-01

37. (3z)-4-{n-[(4-amino-2-methylpyrimidin-5-yl)methyl]carbonylamino}-3-(phenylcarb Onylthio)pent-3-enyl Dihydrogen Phosphate

38. 57b892

39. A15020

40. D01255

41. Sr-01000872627-1

42. Sr-01000872627-2

43. 137-74-6

44. S-[(2z)-2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}-5-(phosphonooxy)pent-2-en-3-yl] Benzenecarbothioate

45. S-{(1z)-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino]-1-[2-(phosphonooxy)ethyl]-1-propenyl} Benzenecarbothioate

46. S-{(1z)-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl](formyl)amino]-1-[2-(phosphonooxy)ethyl]-1-propenyl} Benzenecarbothioate, Aldrichcpr

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₃N₄O₆PS
Molecular Weight	466.4 g/mol
XLogP3	0.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	466.10759264 g/mol
Monoisotopic Mass	466.10759264 g/mol
Topological Polar Surface Area	181 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	697
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Adjuvants, Immunologic

Substances that augment, stimulate, activate, potentiate, or modulate the immune response at either the cellular or humoral level. The classical agents (Freund's adjuvant, BCG, Corynebacterium parvum, et al.) contain bacterial antigens. Some are endogenous (e.g., histamine, interferon, transfer factor, tuftsin, interleukin-1). Their mode of action is either non-specific, resulting in increased immune responsiveness to a wide variety of antigens, or antigen-specific, i.e., affecting a restricted type of immune response to a narrow group of antigens. The therapeutic efficacy of many biological response modifiers is related to their antigen-specific immunoadjuvanticity. (See all compounds classified as Adjuvants, Immunologic.)

Chelating Agents

Chemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS. (See all compounds classified as Chelating Agents.)

4.2 ATC Code

A - Alimentary tract and metabolism

A11 - Vitamins

A11D - Vitamin b1, plain and in combination with vitamin b6 and b12

A11DA - Vitamin b1, plain

A11DA03 - Benfotiamine