CAS 532-40-1

Chemistry

Chemistry

Also known as: Monophosphothiamine, 532-40-1, Thiamine monophosphate, Monofosfotiamina, Monophosphothiaminum, Phosphothiaminum

Molecular Formula

C₁₂H₁₈ClN₄O₄PS

Molecular Weight

380.79 g/mol

InChI Key

GUGWNSHJDUEHNJ-UHFFFAOYSA-N

FDA UNII

P712T71Q3T

Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate.

1 2D Structure

CAS 532-40-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate;chloride

2.1.2 InChI

InChI=1S/C12H17N4O4PS.ClH/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19);1H

2.1.3 InChI Key

GUGWNSHJDUEHNJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

P712T71Q3T

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Monophosphate, Thiamine

2. Phosphoester, Thiamine

3. Thiamine Monophosphate

4. Thiamine Phosphoester

2.3.2 Depositor-Supplied Synonyms

1. Monophosphothiamine

2. 532-40-1

3. Thiamine Monophosphate

4. Monofosfotiamina

5. Monophosphothiaminum

6. Phosphothiaminum

7. Vitamin B1 Phosphate

8. Extraneurina

9. Neurifosforil

10. Novaneurina

11. Phosbitamin

12. Phosphothiamin

13. Superneurina

14. Fosbione

15. Novobeta

16. Vitamin B1 Monophosphate

17. Sineurina

18. Phosphothiamine

19. Thiamin Dihydrogenphosphatchlorid

20. Monophosphoric Ester Of Thiamine

21. Tmp (thiamine Ester)

22. Tiamina Monofosfato

23. Chebi:18338

24. P712t71q3t

25. 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl Dihydrogen Phosphate;chloride

26. Monophosphothiamine (inn)

27. Monophosphothiamine [inn]

28. Ncgc00164500-01

29. Tiamina Monofosfato [dcit]

30. Unii-p712t71q3t

31. Monophosphothiamine [inn:dcf]

32. Monofosfotiamina [inn-spanish]

33. Monophosphothiaminum [inn-latin]

34. Vitamin B1 Monophosphate Chloride

35. Thiamine(1+) Monophosphate Chloride

36. Einecs 208-536-9

37. Aneurin-monophosphorsaeureesterchlorid

38. Dsstox_cid_26397

39. Dsstox_rid_81577

40. Dsstox_gsid_46397

41. Schembl94443

42. Chembl2106811

43. Dtxsid6046397

44. Thiamine Monophosphate [mi]

45. Monophosphothiamine [who-dd]

46. Tox21_112138

47. Akos024375439

48. Cas-532-40-1

49. Thiamine Phosphoric Acid Ester Chloride

50. D08581

51. Sr-01000883748

52. Q7783877

53. Sr-01000883748-1

54. 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium Chloride

55. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, Chloride

56. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-, Chloride (1:1)

2.4 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈ClN₄O₄PS
Molecular Weight	380.79 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	6
Exact Mass	380.0474909 g/mol
Monoisotopic Mass	380.0474909 g/mol
Topological Polar Surface Area	151 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	413
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 Pharmacology and Biochemistry

4.1 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.)

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CAS 532-40-1

CAS 532-40-1

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