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Substance Name: Theophylline, 8-(3-pyridylmethyl)thio-6-thio-
RN: 6493-44-3
InChIKey: QWBLDCDLJHPULD-UHFFFAOYSA-N

Molecular Formula

  • C13-H13-N5-O-S2

Molecular Weight

  • 319.412
 
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Names and Synonyms

Synonyms

  • 6-Thio-8-(3'-pyridylmethyl)thiotheophylline
  • BRN 1156854
  • NSC 97999
  • Uric acid, 1,3-dimethyl-8-(3-pyridylmethyl)thio-6-thio-

Systematic Name

  • Theophylline, 8-(3-pyridylmethyl)thio-6-thio-

Registry Numbers

CAS Registry Number

  • 6493-44-3

System Generated Number

  • 0006493443

Structure Descriptors

InChI

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

InChIKey

QWBLDCDLJHPULD-UHFFFAOYSA-N

Smiles

c12c(c(n(C)c(n1C)=O)=S)nc([nH]2)SCc1cnccc1

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#04455,