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Substance Name: Theophylline, 2,6-dithio-8-propylthio-
RN: 6616-05-3
InChIKey: IPBFBAWZCNXDPU-UHFFFAOYSA-N

Molecular Formula

  • C10-H14-N4-S3

Molecular Weight

  • 286.447
 
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Names and Synonyms

Synonyms

  • 2,6-Dithio-8-(N-propylthio)theophylline
  • 2,6-Dithio-8-n-propylthiotheophylline
  • BRN 1131323
  • NSC 95870
  • Theophylline, 2,6-dithio-(8-propylthio)-
  • Uric acid, 1,3-dimethyl-2,6-dithio-8-propylthio-

Systematic Names

  • Theophylline, 2,6-dithio-8-propylthio-
  • Theophylline, 8-(propylthio)dithio-

Registry Numbers

CAS Registry Number

  • 6616-05-3

System Generated Number

  • 0006616053

Structure Descriptors

InChI

1S/C10H14N4S3/c1-4-5-17-9-11-6-7(12-9)13(2)10(16)14(3)8(6)15/h4-5H2,1-3H3,(H,11,12)

InChIKey

IPBFBAWZCNXDPU-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04446,