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Substance Name: 8-Mercapto-6-thio-theophylline
RN: 2006-51-1
UNII: CA20YEF6XI
InChIKey: WBYICMFPFPLOFJ-UHFFFAOYSA-N

Molecular Formula

  • C7-H8-N4-O-S2

Molecular Weight

  • 228.299
 
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Names and Synonyms

Name of Substance

  • 8-Mercapto-6-thio-theophylline

Synonyms

  • 6-Thio-8-mercaptotheophylline
  • NSC 95853
  • Theophylline, 8-mercapto-6-thio-
  • UNII-CA20YEF6XI

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 2006-51-1

FDA UNII

  • CA20YEF6XI

System Generated Number

  • 0002006511

Structure Descriptors

InChI

1S/C7H8N4OS2/c1-10-4-3(8-6(14)9-4)5(13)11(2)7(10)12/h1-2H3,(H2,8,9,14)

InChIKey

WBYICMFPFPLOFJ-UHFFFAOYSA-N

Smiles

c12c(c(n(C)c(n1C)=O)=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#04419,