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Substance Name: Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-
RN: 6466-14-4
InChIKey: JEQRSEYZISVMFU-UHFFFAOYSA-N

Molecular Formula

  • C13-H13-N5-O-S2

Molecular Weight

  • 319.412
 
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Names and Synonyms

Synonyms

  • 8-((2-Pyridylmethyl)thio)-2-thiotheophylline
  • BRN 1156851
  • NSC 99663

Systematic Name

  • Theophylline, 8-((2-pyridylmethyl)thio)-2-thio-

Registry Numbers

CAS Registry Number

  • 6466-14-4

System Generated Number

  • 0006466144

Structure Descriptors

InChI

1S/C13H13N5OS2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)21-7-8-5-3-4-6-14-8/h3-6H,7H2,1-2H3,(H,15,16)

InChIKey

JEQRSEYZISVMFU-UHFFFAOYSA-N

Smiles

c12c(c(n(C)c(n1C)=S)=O)nc([nH]2)SCc1ncccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06844,