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Substance Name: Bisbentiamine [INN:JAN]
RN: 2667-89-2
UNII: MEI78CAM16
InChIKey: IWXAZSAGYJHXPX-BCEWYCLDSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C38-H42-N8-O6-S2

Molecular Weight

  • 770.932
 
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Names and Synonyms

Name of Substance

  • Bisbentiamine
  • Bisbentiamine [INN:JAN]

Synonyms

  • 5-25-12-00170 (Beilstein Handbook Reference)
  • Benzoylthiamine disulfide
  • Beprocin
  • Beston
  • Bis(O-benzoylthiamine)disulfide
  • Bisbentiamina
  • Bisbentiamina [INN-Spanish]
  • Bisbentiamine
  • Bisbentiaminum
  • Bisbentiaminum [INN-Latin]
  • BRN 0741598
  • BTDS
  • EINECS 220-206-6
  • Formamide, N,N'-(dithiobis(2-(2-(benzoyloxy)ethyl)-1-methyl-2,1-ethenediyl))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-
  • N,N'-(Dithiobis(2-(2-benzoyloxyethyl)-1-methylvinylene))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide)
  • O-Benzoylthiamine disulfide
  • UNII-MEI78CAM16

Systematic Names

  • Beston
  • Bisbentiamine
  • Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-1-methyl-5-pyrimidinyl)methyl)-, dibenzoate (ester)
  • Formamide, N,N'-(dithiobis(2-(2-hydroxyethyl)-1-methylvinylene))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)-, dibenzoate (ester)
  • N,N'-(Dithiobis(2-(2-benzoyloxyethyl)-1-methylvinylene))bis(N-((4-amino-2-methyl-5-pyrimidinyl)methyl)formamide)

Registry Numbers

CAS Registry Number

  • 2667-89-2

FDA UNII

  • MEI78CAM16

System Generated Number

  • 0002667892

Structure Descriptors

InChI

1S/C38H42N8O6S2/c1-25(45(23-47)21-31-19-41-27(3)43-35(31)39)33(15-17-51-37(49)29-11-7-5-8-12-29)53-54-34(16-18-52-38(50)30-13-9-6-10-14-30)26(2)46(24-48)22-32-20-42-28(4)44-36(32)40/h5-14,19-20,23-24H,15-18,21-22H2,1-4H3,(H2,39,41,43)(H2,40,42,44)/b33-25+,34-26+

InChIKey

IWXAZSAGYJHXPX-BCEWYCLDSA-N

Smiles

O(CC\C(SS\C(=C(\N(Cc1cnc(nc1N)C)C=O)C)CCOC(=O)c1ccccc1)=C(/N(Cc1c(nc(C)nc1)N)C=O)C)C(=O)c1ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 2450mg/kg (2450mg/kg)   Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 9, Pg. 759, 1967.
mouse LD50 intravenous 194mg/kg (194mg/kg)   Drugs in Japan Vol. 6, Pg. 609, 1982.
mouse LD50 oral 9gm/kg (9000mg/kg)   Drugs in Japan Vol. 6, Pg. 609, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 146.5 deg C   EXP
log P (octanol-water) 4.780 (none)   EST
Atmospheric OH Rate Constant 4.14E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.