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Substance Name: Theophylline, 8-(decylthio)-
RN: 25837-29-0
InChIKey: GYGNUNLWTDHSHZ-UHFFFAOYSA-N

Molecular Formula

  • C17-H28-N4-O2-S

Molecular Weight

  • 352.5
 
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Names and Synonyms

Synonyms

  • 8-(Decylthio)theophylline
  • NSC 81479

Systematic Name

  • Theophylline, 8-(decylthio)-

Registry Numbers

CAS Registry Number

  • 25837-29-0

System Generated Number

  • 0025837290

Structure Descriptors

InChI

1S/C17H28N4O2S/c1-4-5-6-7-8-9-10-11-12-24-16-18-13-14(19-16)20(2)17(23)21(3)15(13)22/h4-12H2,1-3H3,(H,18,19)

InChIKey

GYGNUNLWTDHSHZ-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02441,