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Substance Name: Theophylline, 8-cyclohexylthio-2-thio-
RN: 6466-13-3
InChIKey: FNSPVSWZNXLSCT-UHFFFAOYSA-N

Molecular Formula

  • C13-H18-N4-O-S2

Molecular Weight

  • 310.444
 
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Names and Synonyms

Synonyms

  • 2-Thio-8-cyclohexylthiotheophylline
  • BRN 1144724
  • NSC 95899
  • Theophylline, 8-cyclohexylthio-2-thio-
  • Uric acid, 8-cyclohexylthio-1,3-dimethyl-2-thio-

Systematic Name

  • Theophylline, 8-cyclohexylthio-2-thio-

Registry Numbers

CAS Registry Number

  • 6466-13-3

System Generated Number

  • 0006466133

Structure Descriptors

InChI

1S/C13H18N4OS2/c1-16-10-9(11(18)17(2)13(16)19)14-12(15-10)20-8-6-4-3-5-7-8/h8H,3-7H2,1-2H3,(H,14,15)

InChIKey

FNSPVSWZNXLSCT-UHFFFAOYSA-N

Smiles

c12c(c(n(C)c(n1C)=S)=O)nc([nH]2)SC1CCCCC1

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#04445,