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Metadoxine

Metadoxine

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Also known as: 74536-44-0, Metasin, Metadoxil, Metadoxin, Ejq7m98h5j, (2s)-5-oxopyrrolidine-2-carboxylic acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

Molecular Formula

C₁₃H₁₈N₂O₆

Molecular Weight

298.29 g/mol

InChI Key

RYKKQQUKJJGFMN-HVDRVSQOSA-N

FDA UNII

EJQ7M98H5J

1 2D Structure

Metadoxine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2S)-5-oxopyrrolidine-2-carboxylic acid

2.1.2 InChI

InChI=1S/C8H11NO3.C5H7NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5;7-4-2-1-3(6-4)5(8)9/h2,10-12H,3-4H2,1H3;3H,1-2H2,(H,6,7)(H,8,9)/t;3-/m.0/s1

2.1.3 InChI Key

RYKKQQUKJJGFMN-HVDRVSQOSA-N

2.1.4 Canonical SMILES

CC1=NC=C(C(=C1O)CO)CO.C1CC(=O)NC1C(=O)O

2.1.5 Isomeric SMILES

CC1=NC=C(C(=C1O)CO)CO.C1CC(=O)N[C@@H]1C(=O)O

2.2 Other Identifiers

2.2.1 UNII

EJQ7M98H5J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Metadoxil

2. Metadoxyl

2.3.2 Depositor-Supplied Synonyms

1. 74536-44-0

2. Metasin

3. Metadoxil

4. Metadoxin

5. Ejq7m98h5j

6. (2s)-5-oxopyrrolidine-2-carboxylic Acid; 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

7. (5-hydroxy-6-methylpyridine-3,4-diyl)dimethanol (s)-5-oxopyrrolidine-2-carboxylate

8. 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;(2s)-5-oxopyrrolidine-2-carboxylic Acid

9. Einecs 277-913-8

10. Unii-ejq7m98h5j

11. Alcoliv

12. Metadoxil (tn)

13. Metadoxine [mart.]

14. 5-oxo-l-proline, Compound With 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1)

15. Metadoxine [who-dd]

16. Pyridoxine Mixture With Pyrrolidonecarboxylic Acid

17. Pyridoxine Pyroglutamate

18. Pyridoxine-pyrrolidone Carboxylat

19. Dtxsid80996053

20. Hy-b1898

21. Mfcd08704232

22. S5060

23. Akos015913487

24. Ccg-267444

25. Ks-5225

26. 5-oxo-l-proline Compound With 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1)

27. L-proline, 5-oxo-, Compd. With 5-hydroxy-6-methylpyridine-3,4-dimethanol (1:1)

28. Cs-0013958

29. D08186

30. D70320

31. 536m440

32. Metadoxil, Metasin, Pyridoxine-pyrrolidone Carboxylat

33. L-proline, 5-oxo-, Compd. With5-hydroxy-6-methyl-3,4-pyridinedimethanol (1:1)other Ca Index Names:3,4-pyridinedimethanol, 5-hydroxy-6-methyl-, Compd. With5-oxo-l-proline (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₈N₂O₆
Molecular Weight	298.29 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	298.11648630 g/mol
Monoisotopic Mass	298.11648630 g/mol
Topological Polar Surface Area	140 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	297
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
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

Alcohol Deterrents

Substances interfering with the metabolism of ethyl alcohol, causing unpleasant side effects thought to discourage the drinking of alcoholic beverages. Alcohol deterrents are used in the treatment of alcoholism. (See all compounds classified as Alcohol Deterrents.)

4.2 ATC Code

A - Alimentary tract and metabolism

A05 - Bile and liver therapy

A05B - Liver therapy, lipotropics

A05BA - Liver therapy

A05BA09 - Metadoxine