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Substance Name: Theophylline, 8-heptylthio-2-thio-
RN: 4776-10-7
InChIKey: XWOZQLIODSDOOV-UHFFFAOYSA-N

Molecular Formula

  • C14-H22-N4-O-S2

Molecular Weight

  • 326.487
 
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Names and Synonyms

Synonyms

  • 2-Thio-8-(N-heptylthio)theophylline
  • 2-Thio-8-n-heptylthiotheophylline
  • BRN 1145299
  • NSC 95908
  • Theophylline, (8-heptylthio)-2-thio-
  • Uric acid, 1,3-dimethyl-8-heptylthio-2-thio-

Systematic Name

  • Theophylline, 8-heptylthio-2-thio-

Registry Numbers

CAS Registry Number

  • 4776-10-7

System Generated Number

  • 0004776107

Structure Descriptors

InChI

1S/C14H22N4OS2/c1-4-5-6-7-8-9-21-13-15-10-11(16-13)17(2)14(20)18(3)12(10)19/h4-9H2,1-3H3,(H,15,16)

InChIKey

XWOZQLIODSDOOV-UHFFFAOYSA-N

Smiles

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

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#04434,