CAS 10023-48-0

Chemistry, 1 End Use API, 1 Related Intermediates

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Also known as: Thiamin phosphate, Thiamin monophosphate, Thiamine phosphate, 10023-48-0, Monophosphothiamine, Thmp

Molecular Formula

C₁₂H₁₈N₄O₄PS+

Molecular Weight

345.34 g/mol

InChI Key

HZSAJDVWZRBGIF-UHFFFAOYSA-O

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

1 2D Structure

CAS 10023-48-0

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

2.1.2 InChI

InChI=1S/C12H17N4O4PS/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)/p+1

2.1.3 InChI Key

HZSAJDVWZRBGIF-UHFFFAOYSA-O

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Monophosphate, Thiamine

2. Phosphoester, Thiamine

3. Thiamine Phosphoester

2.2.2 Depositor-Supplied Synonyms

1. Thiamin Phosphate

2. Thiamin Monophosphate

3. Thiamine Phosphate

4. 10023-48-0

5. Monophosphothiamine

6. Thmp

7. Phosphothiaminum

8. Tiamina Monofosfato

9. Chebi:9533

10. 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium

11. 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl Dihydrogen Phosphate

12. 3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium

13. Thiamine(1+) Monophosphate

14. 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium

15. Tps

16. Ncgc00164500-01

17. Aneurine Monophosphate

18. Thiamin Dihydrogenphosphate

19. Bmse000699

20. Schembl94444

21. Aneurin-monophosphorsaeureester

22. Gtpl4580

23. Chembl1236378

24. Dtxsid6048389

25. Bdbm92961

26. Zinc1532839

27. Akos030242384

28. Ncgc00164500-02

29. Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-,chloride (1:1)

30. C01081

31. Q60998707

32. Thiazolium,3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-

2.3 Create Date

2004-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₈N₄O₄PS+
Molecular Weight	345.34 g/mol
XLogP3	-0.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	345.07863824 g/mol
Monoisotopic Mass	345.07863824 g/mol
Topological Polar Surface Area	151 Å²
Heavy Atom Count	22
Formal Charge	1
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	1