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Substance Name: Theophylline, 2,6-dithio-8-mercapto-
RN: 2006-52-2
InChIKey: IROKMJWKVYMYLE-UHFFFAOYSA-N

Molecular Formula

  • C7-H8-N4-S3

Molecular Weight

  • 244.366
 
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Names and Synonyms

Synonyms

  • 2,6-Dithio-8-mercaptotheophylline
  • NSC 95855
  • Theophylline, 2,6-dithio-8-mercapto-

Systematic Names

  • Theophylline, 2,6-dithio-8-mercapto-
  • Uric acid, 1,3-dimethyl-2,6,8-trithio- (8CI)

Registry Numbers

CAS Registry Number

  • 2006-52-2

System Generated Number

  • 0002006522

Structure Descriptors

InChI

1S/C7H8N4S3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)

InChIKey

IROKMJWKVYMYLE-UHFFFAOYSA-N

Smiles

c12c(c(n(C)c(n1C)=S)=S)[nH]c([nH]2)=S

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 180mg/kg (180mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04441,