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Substance Name: Butyrophenone, p-fluoro-4-(1,2,3,6-tetrahydro-1,3-dimethyl-2-oxo-6-thionopurin-8-ylthio)-
RN: 6505-98-2
InChIKey: BEBDNAPSDUYCHM-UHFFFAOYSA-N

Molecular Formula

  • C17-H17-F-N4-O2-S2

Molecular Weight

  • 392.477
 
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Names and Synonyms

Synonyms

  • 6-Thio-8-(3'-p-fluorobenzoylpropyl)thiotheophylline
  • BRN 1175160
  • NSC 97998
  • Theophylline, 8-(3-p-fluorobenzoylpropyl)thio-6-thio-

Systematic Names

  • Butyrophenone, p-fluoro-4-(1,2,3,6-tetrahydro-1,3-dimethyl-2-oxo-6-thionopurin-8-ylthio)-
  • Theophylline, 8-((3-(p-fluorobenzoyl)propyl)thio)-6-thio- (8CI)

Registry Numbers

CAS Registry Number

  • 6505-98-2

System Generated Number

  • 0006505982

Structure Descriptors

InChI

1S/C17H17FN4O2S2/c1-21-14-13(15(25)22(2)17(21)24)19-16(20-14)26-9-3-4-12(23)10-5-7-11(18)8-6-10/h5-8H,3-4,9H2,1-2H3,(H,19,20)

InChIKey

BEBDNAPSDUYCHM-UHFFFAOYSA-N

Smiles

c12c(n(c(=O)n(c1=S)C)C)[nH]c(n2)SCCCC(c1ccc(F)cc1)=O

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#04454,