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Substance Name: Formamide, N,N'-(dithiobis(1-methyl-2-(2-(methylsulfinyl)ethyl)-2,1-ethenediyl))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-
RN: 49575-13-5
InChIKey: JKHIQYSPUGLNPH-BOYKQRMESA-N

Molecular Formula

  • C26-H38-N8-O4-S4

Molecular Weight

  • 654.902
 
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Names and Synonyms

Synonyms

  • 5-25-12-00180 (Beilstein Handbook Reference)
  • BRN 0741220
  • Methylsulfinylethylthiamine-disulfide

Systematic Name

  • Formamide, N,N'-(dithiobis(1-methyl-2-(2-(methylsulfinyl)ethyl)-2,1-ethenediyl))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-

Registry Numbers

CAS Registry Number

  • 49575-13-5

System Generated Number

  • 0049575135

Structure Descriptors

InChI

1S/C26H38N8O4S4/c1-17(33(15-35)13-21-11-29-19(3)31-25(21)27)23(7-9-41(5)37)39-40-24(8-10-42(6)38)18(2)34(16-36)14-22-12-30-20(4)32-26(22)28/h11-12,15-16H,7-10,13-14H2,1-6H3,(H2,27,29,31)(H2,28,30,32)/b23-17-,24-18-

InChIKey

JKHIQYSPUGLNPH-BOYKQRMESA-N

Smiles

S(SC(=C(/C)N(C=O)Cc1c(nc(nc1)C)N)\CC[S@@](=O)C)C(=C(/C)N(C=O)Cc1c(nc(nc1)C)N)\CC[S@@](=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 310mg/kg (310mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Shionogi Kenkyusho Nenpo. Annual Report of Shionogi Research Laboratory. Vol. (24), Pg. 13, 1974.
mouse LD50 oral > 1500mg/kg (1500mg/kg)   Shionogi Kenkyusho Nenpo. Annual Report of Shionogi Research Laboratory. Vol. (24), Pg. 13, 1974.
mouse LD50 subcutaneous 430mg/kg (430mg/kg) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Shionogi Kenkyusho Nenpo. Annual Report of Shionogi Research Laboratory. Vol. (24), Pg. 13, 1974.
rat LD50 intravenous 330mg/kg (330mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Shionogi Kenkyusho Nenpo. Annual Report of Shionogi Research Laboratory. Vol. (24), Pg. 13, 1974.
rat LD50 oral > 1500mg/kg (1500mg/kg)   Shionogi Kenkyusho Nenpo. Annual Report of Shionogi Research Laboratory. Vol. (24), Pg. 13, 1974.
rat LD50 subcutaneous 690mg/kg (690mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Shionogi Kenkyusho Nenpo. Annual Report of Shionogi Research Laboratory. Vol. (24), Pg. 13, 1974.