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Substance Name: Theophylline, S-((3,3-dimethylbutyl)thio)-
RN: 74039-73-9
InChIKey: OQFWJOAZXUKWJO-UHFFFAOYSA-N

Molecular Formula

  • C13-H20-N4-O2-S

Molecular Weight

  • 296.393
 
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Names and Synonyms

Synonyms

  • NSC 81473
  • S-((3,3-Dimethylbutyl)thio)theophylline
  • Theophylline, S-((3,3-dimethylbutyl)thio)-

Systematic Names

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

Registry Numbers

CAS Registry Number

  • 74039-73-9

System Generated Number

  • 0074039739

Structure Descriptors

InChI

1S/C13H20N4O2S/c1-13(2,3)6-7-20-11-14-8-9(15-11)16(4)12(19)17(5)10(8)18/h6-7H2,1-5H3,(H,14,15)

InChIKey

OQFWJOAZXUKWJO-UHFFFAOYSA-N

Smiles

CN1C(=O)N(C)c2[nH]c(SCCC(C)(C)C)nc2C1=O

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#02439,