Thiamine Disulfide

Synopsis, Chemistry

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Also known as: Thiamine disulfide [jan], Ujv8k21ykl, 67-16-3, Thiamine disulfide (jan), Algoneurina, Daiomin

Molecular Formula

C₂₄H₃₄N₈O₄S₂

Molecular Weight

562.7 g/mol

InChI Key

GFEGEDUIIYDMOX-BMJUYKDLSA-N

FDA UNII

UJV8K21YKL

1 2D Structure

Thiamine Disulfide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[[(Z)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-hydroxypent-2-en-3-yl]disulfanyl]-5-hydroxypent-2-en-2-yl]formamide

2.1.2 InChI

InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15-,22-16-

2.1.3 InChI Key

GFEGEDUIIYDMOX-BMJUYKDLSA-N

2.1.4 Canonical SMILES

CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C

2.1.5 Isomeric SMILES

CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCO)/CCO)/C)C=O

2.2 Other Identifiers

2.2.1 UNII

UJV8K21YKL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(n-((4-amino-2-methyl-5-pyrimidinyl)-methyl)formamide)

2. Thiamine Disulphide

2.3.2 Depositor-Supplied Synonyms

1. Thiamine Disulfide [jan]

2. Ujv8k21ykl

3. 67-16-3

4. Thiamine Disulfide (jan)

5. Algoneurina

6. Daiomin

7. Aneurin Disulfide

8. Thiamine Disulfide(tds)

9. Unii-ujv8k21ykl

10. Thiaminedisulfide

11. Tds

12. Einecs 200-644-4

13. Allynate F (tn)

14. Vitamin B1 Disulfide

15. Schembl397372

16. Chembl416503

17. Thiamine Disulfide [mi]

18. Thiamine Disulfide [who-dd]

19. Zinc3873942

20. Akos015963367

21. Ac-19866

22. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl)bis(n-(4-amino-2-methyl-5-pyrimidinyl)methyl))formamide

23. C18377

24. D03299

25. 100502-51-0

26. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl))bis(n-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide)

27. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methyl-2,1-ethenediyl))bis(n-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide), (z,z)

28. N,n'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(n-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide)

2.4 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₃₄N₈O₄S₂
Molecular Weight	562.7 g/mol
XLogP3	-0.5
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	13
Exact Mass	562.21444394 g/mol
Monoisotopic Mass	562.21444394 g/mol
Topological Polar Surface Area	235 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	767
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1