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Substance Name: Theophylline, 8-butylthio-
RN: 74039-66-0
InChIKey: WVXHRPNRQMJLPT-UHFFFAOYSA-N

Molecular Formula

  • C11-H16-N4-O2-S

Molecular Weight

  • 268.339
 
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Names and Synonyms

Synonyms

  • 8-n-Butylthiotheophylline
  • NSC 77338
  • Theophylline, 8-butylthio-

Systematic Names

  • 1H-Purine-2,6-dione, 8-(butylthio)-3,7-dihydro-1,3-dimethyl- (9CI)
  • Theophylline, 8-butylthio-

Registry Numbers

CAS Registry Number

  • 74039-66-0

System Generated Number

  • 0074039660

Structure Descriptors

InChI

1S/C11H16N4O2S/c1-4-5-6-18-10-12-7-8(13-10)14(2)11(17)15(3)9(7)16/h4-6H2,1-3H3,(H,12,13)

InChIKey

WVXHRPNRQMJLPT-UHFFFAOYSA-N

Smiles

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

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#04405,