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Substance Name: Theophylline, 6-thio-8-undecylthio-
RN: 6493-36-3
InChIKey: ZCFWGKWIMXVJBC-UHFFFAOYSA-N

Molecular Formula

  • C18-H30-N4-O-S2

Molecular Weight

  • 382.594
 
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Names and Synonyms

Synonyms

  • 6-Thio-8-undecylthiotheophylline
  • BRN 1158302
  • NSC 95927
  • Theophylline, 6-thio-(8-undecylthio)-
  • Uric acid, 1,3-dimethyl-6-thio-8-undecylthio-

Systematic Name

  • Theophylline, 6-thio-8-undecylthio-

Registry Numbers

CAS Registry Number

  • 6493-36-3

System Generated Number

  • 0006493363

Structure Descriptors

InChI

1S/C18H30N4OS2/c1-4-5-6-7-8-9-10-11-12-13-25-17-19-14-15(20-17)21(2)18(23)22(3)16(14)24/h4-13H2,1-3H3,(H,19,20)

InChIKey

ZCFWGKWIMXVJBC-UHFFFAOYSA-N

Smiles

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

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#04447,