CAS 273724-21-3

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Also known as: 273724-21-3, Thiamine monophosphate chloride dihydrate, Sineurina, Thiamine monophosphate chloride*dihydrat e, Monophosphothiamine dihydrate, J75f6ga5ep

Molecular Formula

C₁₂H₂₂ClN₄O₆PS

Molecular Weight

416.82 g/mol

InChI Key

FANVXQCOBPOPEG-UHFFFAOYSA-N

FDA UNII

J75F6GA5EP

1 2D Structure

CAS 273724-21-3

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;dihydrate

2.1.2 InChI

InChI=1S/C12H17N4O4PS.ClH.2H2O/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*1H2

2.1.3 InChI Key

FANVXQCOBPOPEG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

J75F6GA5EP

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 273724-21-3

2. Thiamine Monophosphate Chloride Dihydrate

3. Sineurina

4. Thiamine Monophosphate Chloride*dihydrat E

5. Monophosphothiamine Dihydrate

6. J75f6ga5ep

7. Thiamine Monophosphate Dihydrate

8. Thiamine Monophosphate (chloride) (dihydrate)

9. 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)thiazol-3-ium Chloride Dihydrate

10. 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl Dihydrogen Phosphate;chloride;dihydrate

11. 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(2-(phosphonooxy)ethyl)-thiazolium Chloride Dihydrate

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

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

14. Unii-j75f6ga5ep

15. Aneurine Monophosphate Chloride

16. Dtxsid501036039

17. Mfcd00150731

18. Thiamine Monophosphate Chloride Dihydrat

19. Ft-0701037

20. J-016750

2.4 Create Date

2015-10-05

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₂ClN₄O₆PS
Molecular Weight	416.82 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	6
Exact Mass	416.0686203 g/mol
Monoisotopic Mass	416.0686203 g/mol
Topological Polar Surface Area	153 Å²
Heavy Atom Count	25
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	4