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Substance Name: Theophylline, 8-hexylthio-6-thio-
RN: 4791-38-2
InChIKey: DPTNPVOBXQRVHR-UHFFFAOYSA-N

Molecular Formula

  • C13-H20-N4-O-S2

Molecular Weight

  • 312.46
 
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Names and Synonyms

Synonyms

  • 6-Thio-8-(N-hexylthio)theophylline
  • 6-Thio-8-n-hexylthiotheophylline
  • BRN 1140738
  • NSC 95902
  • Theophylline, (8-hexylthio)-6-thio-
  • Uric acid, 1,3-dimethyl-8-hexylthio-6-thio-

Systematic Name

  • Theophylline, 8-hexylthio-6-thio-

Registry Numbers

CAS Registry Number

  • 4791-38-2

System Generated Number

  • 0004791382

Structure Descriptors

InChI

1S/C13H20N4OS2/c1-4-5-6-7-8-20-12-14-9-10(15-12)16(2)13(18)17(3)11(9)19/h4-8H2,1-3H3,(H,14,15)

InChIKey

DPTNPVOBXQRVHR-UHFFFAOYSA-N

Smiles

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

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#04426,