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Substance Name: Theophylline, 8-ethylthio-2-thio-
RN: 4989-72-4
InChIKey: FJJMWVUYANHDBE-UHFFFAOYSA-N

Molecular Formula

  • C9-H12-N4-O-S2

Molecular Weight

  • 256.353
 
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Names and Synonyms

Synonyms

  • 2-Thio-8-ethylthiotheophylline
  • BRN 1126190
  • NSC 95863
  • Theophylline, (8-ethylthio)-2-thio-
  • Uric acid, 1,3-dimethyl-8-ethylthio-2-thio-

Systematic Name

  • Theophylline, 8-ethylthio-2-thio-

Registry Numbers

CAS Registry Number

  • 4989-72-4

System Generated Number

  • 0004989724

Structure Descriptors

InChI

1S/C9H12N4OS2/c1-4-16-8-10-5-6(11-8)12(2)9(15)13(3)7(5)14/h4H2,1-3H3,(H,10,11)

InChIKey

FJJMWVUYANHDBE-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 10mg/kg (10mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04423,