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Also known as: 68684-55-9, Cocarboxylase tetrahydrate [who-dd], [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate;tetrahydrate, Thiamine diphosphate free ester tetrahydrate, Thiamine diphosphate free ester tetrahydrate [mi], 749xrf8js6

Molecular Formula

C₁₂H₂₆N₄O₁₁P₂S

Molecular Weight

496.37 g/mol

InChI Key

KLOLNRGPRQYTIW-UHFFFAOYSA-N

1 2D Structure

Cocarboxylase Tetrahydrate

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]ethoxy-hydroxyphosphoryl] hydrogen phosphate;tetrahydrate

2.1.2 InChI

InChI=1S/C12H18N4O7P2S.4H2O/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);4*1H2

2.1.3 InChI Key

KLOLNRGPRQYTIW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 68684-55-9

2. Cocarboxylase Tetrahydrate [who-dd]

3. [2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] Hydrogen Phosphate;tetrahydrate

4. Thiamine Diphosphate Free Ester Tetrahydrate

5. Thiamine Diphosphate Free Ester Tetrahydrate [mi]

6. 749xrf8js6

7. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, Inner Salt, P,p'-dioxide, Tetrahydrate

8. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, Inner Salt, Hydrate (1:4)

9. Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, Inner Salt, Tetrahydrate

10. Unii-749xrf8js6

11. Cocarboxylase- Tetrahydrat

12. Trimethylammoniumformiate

13. Bcp14856

14. Mfcd00150680

15. Akos015896586

16. 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium P,p'-dioxide Tetrahydrate

17. 3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydrogen Phosphonatooxy)(hydroxy)phosphoryloxy)ethyl)-4-methylthiazol-3-ium Tetrahydrate

2.3 Create Date

2010-05-14

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₂₆N₄O₁₁P₂S
Molecular Weight	496.37 g/mol
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	8
Exact Mass	496.07940283 g/mol
Monoisotopic Mass	496.07940283 g/mol
Topological Polar Surface Area	204 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	565
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	5