Ademetionine Disulfate Tosylate

Synopsis, Chemistry

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Also known as: Ademetionine disulfate tosylate, Ademethionine disulfate tosylate, Zentonil, S-amet, 564roc9u09, S-adenosyl-l-methionine disulfate tosylate, (r)-

Molecular Formula

C₂₂H₃₄N₆O₁₆S₄

Molecular Weight

766.8 g/mol

InChI Key

XDCFCHNAIMYBAZ-XQVUROGGSA-N

FDA UNII

564ROC9U09

Physiologic methyl radical donor involved in enzymatic transmethylation reactions and present in all living organisms. It possesses anti-inflammatory activity and has been used in treatment of chronic liver disease. (From Merck, 11th ed)

1 2D Structure

Ademetionine Disulfate Tosylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic acid;sulfuric acid

2.1.2 InChI

InChI=1S/C15H22N6O5S.C7H8O3S.2H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;2*1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;/m0.../s1

2.1.3 InChI Key

XDCFCHNAIMYBAZ-XQVUROGGSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O.OS(=O)(=O)O.OS(=O)(=O)O

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.C[S+](CC[C@@H](C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.OS(=O)(=O)O.OS(=O)(=O)O

2.2 Other Identifiers

2.2.1 UNII

564ROC9U09

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ademetionine

2. Adomet

3. Fo 1561

4. Fo-1561

5. Fo1561

6. Gumbaral

7. S Adenosyl L Methionine

8. S Adenosylmethionine

9. S Adenosylmethionine Sulfate Tosylate

10. S Amet

11. S-adenosyl-l-methionine

12. S-adenosylmethionine

13. S-adenosylmethionine Sulfate Tosylate

14. Sam-e

15. Samyr

2.3.2 Depositor-Supplied Synonyms

1. Ademetionine Disulfate Tosylate

2. Ademethionine Disulfate Tosylate

3. Zentonil

4. S-amet

5. 564roc9u09

6. S-adenosyl-l-methionine Disulfate Tosylate, (r)-

7. 4g5pyl0dr1

8. Ademetionine Tosilate Sulfate

9. Ademetionine Tosilate Sulphate

10. Ademetionine Disulfate Tosilate

11. Ademetionine Disulphate Tosylate

12. R96ghu97q3

13. S-adenosyl-l-methionine Disulfate Tosylate, (s)-

14. S-adenosylmethionine Disulfate Tosylate

15. S-adenosyl-l-methionine Disulphate Tosylate

16. S-adenosylmethionine Sulfate P-toluenesulfonate

17. S-adenosyl-l-methionine Disulfate Tosilate

18. (2s)-2-amino-4-[[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate;4-methylbenzenesulfonic Acid;sulfuric Acid

19. 375798-65-5

20. 375798-66-6

21. Adenosine, 5'-((r)-((3s)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, Sulfate (salt), 4-methylbenzenesulfonate (salt) Sulfate (salt) (1:1:1:1)

22. Adenosine, 5'-((s)-((3s)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, Sulfate (salt), 4-methylbenzenesulfonate (salt) Sulfate (salt) (1:1:1:1)

23. Ademetionine Sulfate Tosilate

24. (3s)-5'-((3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxyadenosine, Disulfate-methylbenzenesulfonate

25. (3s)-5'-((3-amino-3-carboxypropyl)methylsulphonio)-5'-deoxyadenosine, Disulphate-methylbenzenesulphonate

26. Ademetionine Sulfate Tosilate (mart.)

27. Ademetionine Sulfate Tosilate [mart.]

28. Ademetionine Disulfate Tosylate (usp-rs)

29. Ademetionine Disulfate Tosylate [usp-rs]

30. Ademetionine Disulfate Ditosylate

31. Unii-4g5pyl0dr1

32. Unii-r96ghu97q3

33. Sam-e Complete

34. Unii-564roc9u09

35. Same Disulfate P-toluene-sulfonate

36. S-adenosylmethionine Sulfate Tosylate

37. S4515

38. Akos015922852

39. Ccg-270450

40. Fo-1561

41. Gs-3304

42. S-adenosylmethionine Tosylate Disulfate

43. Adenosylmethionine Tosylate Bis(sulfate)

44. S-adenosyl-l-methionine Sulfate Tosylate

45. 197018-04-5

46. Ademetionine Sulfate Tosilate [jan]

47. Ademetionine Disulfate Ditosylate [who-dd]

48. Ademetionine Tosilate Sulfate [who-dd]

49. (r)-s-adenosyl-l-methionine Disulfate Tosylate

50. (s)-s-adenosyl-l-methionine Disulfate Tosylate

51. S-adenosylmethionine Disulfate Tosylate [mi]

52. Q27259549

53. Q27261378

54. Q27287990

55. S-adenosyl-l-methionine Disulfate P-toluene-sulfonate

56. S-adenosyl-l-methionine Disulfate Tosylate [dsc]

57. 4-methylbenzene-1-sulfonic Acid Bis(sulfuric Acid) (2s)-2-amino-4-({[(2s,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)sulfaniumyl)butanoate

58. Adenosine, 5'-(((3s)-3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, Sulfate, 4-methylbenzenesulfonate Sulfate (1:1:1:1)

59. Adenosine, 5'-((3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, (s)-, Salt With 4-methylbenzenesulfonic Acid, Sulfate (salt) (1:1:2)

2.4 Create Date

2010-03-29

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₄N₆O₁₆S₄
Molecular Weight	766.8 g/mol
Hydrogen Bond Donor Count	9
Hydrogen Bond Acceptor Count	21
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	415
Heavy Atom Count	48
Formal Charge	0
Complexity	815
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4