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Substance Name: Octotiamine [INN:JAN]
RN: 137-86-0
UNII: UN1Q7096GA
InChIKey: VJTXQHYNRDGLON-PGMHBOJBSA-N

Note

  • Contains pemoline, pyridylcarbinol, clofibrate, nicotine acid, Vitamin A, B, B 6, E, D 3 & dicalcium phosphate; for treatment of cerebrovascular diseases.

Molecular Formula

  • C23-H36-N4-O5-S3

Molecular Weight

  • 544.7584
 

Classification Code

  • Drug / Therapeutic Agent
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Names and Synonyms

Name of Substance

  • Octotiamine
  • Octotiamine [INN:JAN]

Synonyms

  • 5-25-12-00164 (Beilstein Handbook Reference)
  • 8-((2-(N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)formamido)-1-(2-hydroxyethyl)propenyl)dithio)-6-mercaptooctanoic acid, methyl ester acetate
  • BRN 0772547
  • Gerostop
  • Methyl (8Z)-6-acetylthio-12-(N-(4-amino-2-methyl-5-pyrimidinylmethyl)formamido)-11-(2-hydroxyethyl)-9,10-dithia-11-tridecenoat
  • Neuvitan
  • Octotiamina
  • Octotiamina [INN-Spanish]
  • Octotiamine
  • Octotiaminum
  • Octotiaminum [INN-Latin]
  • TATD
  • Thiamin-(3-acetylthio-7-methoxycarbonylheptyl)disulfid
  • UNII-UN1Q7096GA

Systematic Names

  • 8-((2-(N-((4-Amino-2-methyl-5-pyrimidinyl)methyl)formamido)-1-(2-hydroxyethyl)propenyl)dithio)-6-mercaptooctanoic acid, methyl ester acetate
  • Octanoic acid, 6-(acetylthio)-8-((2-(((4-amino-2-methyl-5-pyrimidinyl)methyl)formylamino)-1-(2-hydroxyethyl)-1-propenyl)dithio)-, methyl ester

Registry Numbers

CAS Registry Number

  • 137-86-0

FDA UNII

  • UN1Q7096GA

Other Registry Number

  • 139369-65-6

System Generated Number

  • 0000137860

Structure Descriptors

InChI

1S/C23H36N4O5S3/c1-16(27(15-29)14-19-13-25-17(2)26-23(19)24)21(9-11-28)35-33-12-10-20(34-18(3)30)7-5-6-8-22(31)32-4/h13,15,20,28H,5-12,14H2,1-4H3,(H2,24,25,26)/b21-16-

InChIKey

VJTXQHYNRDGLON-PGMHBOJBSA-N

Smiles

COC(=O)CCCCC(CCSS\C(=C(\C)/N(Cc1cnc(C)nc1N)C=O)\CCO)SC(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 522mg/kg (522mg/kg)   Drugs in Japan Vol. 6, Pg. 159, 1982.
mouse LD50 intravenous 399mg/kg (399mg/kg)   Drugs in Japan Vol. 6, Pg. 159, 1982.
mouse LD50 oral 2590mg/kg (2590mg/kg)   Drugs in Japan Vol. 6, Pg. 159, 1982.
mouse LD50 subcutaneous 1410mg/kg (1410mg/kg)   Drugs in Japan Vol. 6, Pg. 159, 1982.