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Substance Name: Theophylline, 2,6-dithio-8-hexylthio-
RN: 6466-22-4
InChIKey: RXZYZHOMSDJHTF-UHFFFAOYSA-N

Molecular Formula

  • C13-H20-N4-S3

Molecular Weight

  • 328.527
 
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Names and Synonyms

Synonyms

  • 2,6-Dithio-8-(N-hexylthio)theophylline
  • 2,6-Dithio-8-n-hexylthiotheophylline
  • BRN 1140924
  • NSC 97990
  • Theophylline, 2,6-dithio-(8-hexylthio)-
  • Uric acid, 1,3-dimethyl-2,6-dithio-8-hexylthio-

Systematic Names

  • Theophylline, 2,6-dithio-8-hexylthio-
  • Theophylline, 8-(hexylthio)dithio- (8CI)

Registry Numbers

CAS Registry Number

  • 6466-22-4

System Generated Number

  • 0006466224

Structure Descriptors

InChI

1S/C13H20N4S3/c1-4-5-6-7-8-20-12-14-9-10(15-12)16(2)13(19)17(3)11(9)18/h4-8H2,1-3H3,(H,14,15)

InChIKey

RXZYZHOMSDJHTF-UHFFFAOYSA-N

Smiles

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

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#04449,