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Substance Name: Theophylline, 8-octylthio-2-thio-
RN: 4951-42-2
InChIKey: WUJXDMHEUKWCEC-UHFFFAOYSA-N

Molecular Formula

  • C15-H24-N4-O-S2

Molecular Weight

  • 340.514
 
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Names and Synonyms

Synonyms

  • 2-Thio-8-(N-octylthio)theophylline
  • 2-Thio-8-n-octylthiotheophylline
  • BRN 1147669
  • NSC 95913
  • Theophylline, (8-octylthio)-2-thio-

Systematic Name

  • Theophylline, 8-octylthio-2-thio-

Registry Numbers

CAS Registry Number

  • 4951-42-2

System Generated Number

  • 0004951422

Structure Descriptors

InChI

1S/C15H24N4OS2/c1-4-5-6-7-8-9-10-22-14-16-11-12(17-14)18(2)15(21)19(3)13(11)20/h4-10H2,1-3H3,(H,16,17)

InChIKey

WUJXDMHEUKWCEC-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 32mg/kg (32mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04435,