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Substance Name: Theophylline, 8-(2-pyrrolidinoethyl)thio-6-thio-
RN: 6559-86-0
InChIKey: KLAIFKHPSDRWRR-UHFFFAOYSA-N

Molecular Formula

  • C13-H19-N5-O-S2

Molecular Weight

  • 325.459
 
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Names and Synonyms

Synonyms

  • 6-Thio-8-(beta-N-pyrrolidinoethyl)thiotheophylline
  • BRN 1155144
  • NSC 99657
  • Theophylline, 8-((2-pyrrolidinoethyl)thio)-6-thio-
  • Uric acid, 1,3-dimethyl-8-(2-pyrrolidinoethyl)thio-6-thio-

Systematic Names

  • Theophylline, 8-((2-(1-pyrrolidinyl)ethyl)thio)-6-thio- (8CI)
  • Theophylline, 8-(2-pyrrolidinoethyl)thio-6-thio-

Registry Numbers

CAS Registry Number

  • 6559-86-0

System Generated Number

  • 0006559860

Structure Descriptors

InChI

1S/C13H19N5OS2/c1-16-10-9(11(20)17(2)13(16)19)14-12(15-10)21-8-7-18-5-3-4-6-18/h3-8H2,1-2H3,(H,14,15)

InChIKey

KLAIFKHPSDRWRR-UHFFFAOYSA-N

Smiles

c12c(c(n(C)c(n1C)=O)=S)nc([nH]2)SCCN1CCCC1

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#04460,