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Substance Name: Theophylline, 8-allylthio-6-thio-
RN: 6493-39-6
InChIKey: QVQXYQSTADXLAR-UHFFFAOYSA-N

Molecular Formula

  • C10-H12-N4-O-S2

Molecular Weight

  • 268.364
 
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Names and Synonyms

Synonyms

  • 6-Thio-8-allylthiotheophylline
  • BRN 1133574
  • NSC 95867
  • Theophylline, 8-allylthio-6-thio-
  • Uric acid, 8-allylthio-1,3-dimethyl-6-thio-

Systematic Name

  • Theophylline, 8-allylthio-6-thio-

Registry Numbers

CAS Registry Number

  • 6493-39-6

System Generated Number

  • 0006493396

Structure Descriptors

InChI

1S/C10H12N4OS2/c1-4-5-17-9-11-6-7(12-9)13(2)10(15)14(3)8(6)16/h4H,1,5H2,2-3H3,(H,11,12)

InChIKey

QVQXYQSTADXLAR-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04438,