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Substance Name: Theophylline, 8-(3-piperidylmethyl)thio-6-thio-
RN: 73908-83-5
InChIKey: WFZLNPGFBQQTPJ-UHFFFAOYSA-N

Molecular Formula

  • C13-H18-N5-O-S2

Molecular Weight

  • 325.4591
 
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Names and Synonyms

Synonyms

  • 6-Thio-8-(3'-piperidinomethyl)thiotheophylline
  • Uric acid, 1,3-dimethyl-8-(3-piperidylmethyl)-6-thio-

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 73908-83-5

System Generated Number

  • 0073908835

Structure Descriptors

InChI

1S/C13H19N5OS2/c1-17-10-9(11(20)18(2)13(17)19)15-12(16-10)21-7-8-4-3-5-14-6-8/h8,14H,3-7H2,1-2H3,(H,15,16)

InChIKey

WFZLNPGFBQQTPJ-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=S)n(c1=O)C)[nH]c(n2)SCC3CCCNC3

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#04459,