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Substance Name: S-Adenosylmethionine disulfate ditosylate
RN: 58994-55-1
InChIKey: USWRTUGBVMKBJA-INKMGEERSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C15-H22-N6-O5-S.2C7-H8-O3-S.2H2-O4-S

Molecular Weight

  • 939.0038
 
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Names and Synonyms

Results Name

  • S-Adenosylmethionine disulfate ditosylate

Synonyms

  • Gumbaral
  • S-Adenosylmethionine disulfate ditosylate
  • Samyr

Systematic Name

  • Adenosine, 5'-((3-amino-3-carboxypropyl)methylsulfonio)-5'-deoxy-, hydroxide, inner salt, (S)-, 4-methylbenzenesulfonate sulfate (1:2:2) (salt)

Registry Numbers

CAS Registry Number

  • 58994-55-1

System Generated Number

  • 0058994551

Molecular Formulas

Molecular Formula

  • C15-H22-N6-O5-S.2C7-H8-O3-S.2H2-O4-S

Molecular Formula Fragments

  • C15-H22-N6-O5-S
  • C7-H8-O3-S
  • COMPONENT
  • H2-O4-S

Structure Descriptors

InChI

1S/C15H22N6O5S.2C7H8O3S.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;2*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*2-5H,1H3,(H,8,9,10);2*(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;;;/m0..../s1

InChIKey

USWRTUGBVMKBJA-INKMGEERSA-N

Smiles

Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O.OS(=O)(=O)O.OS(=O)(=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2500mg/kg (2500mg/kg)   Minerva Medica. Vol. 66, Pg. 1541, 1975.
mouse LD50 intravenous 560mg/kg (560mg/kg)   Minerva Medica. Vol. 66, Pg. 1541, 1975.
mouse LD50 oral > 6gm/kg (6000mg/kg)   Minerva Medica. Vol. 66, Pg. 1541, 1975.
rat LD50 intravenous > 2gm/kg (2000mg/kg)   Minerva Medica. Vol. 66, Pg. 1541, 1975.