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Substance Name: Theophylline, 8-heptylthio-6-thio-
RN: 4791-39-3
InChIKey: WSKPFQOBJBXMIA-UHFFFAOYSA-N

Molecular Formula

  • C14-H22-N4-O-S2

Molecular Weight

  • 326.4868
 
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Names and Synonyms

Synonyms

  • 6-Thio-8-(N-heptylthio)theophylline
  • 6-Thio-8-n-heptylthiotheophylline
  • BRN 1145300
  • NSC 95907
  • Theophylline, (8-heptylthio)-6-thio-
  • Uric acid, 1,3-dimethyl-8-heptylthio-6-thio-

Systematic Name

  • Theophylline, 8-heptylthio-6-thio-

Registry Numbers

CAS Registry Number

  • 4791-39-3

System Generated Number

  • 0004791393

Structure Descriptors

InChI

1S/C14H22N4OS2/c1-4-5-6-7-8-9-21-13-15-10-11(16-13)17(2)14(19)18(3)12(10)20/h4-9H2,1-3H3,(H,15,16)

InChIKey

WSKPFQOBJBXMIA-UHFFFAOYSA-N

Smiles

CCCCCCCSc1[nH]c2c(n1)c(=S)n(c(=O)n2C)C

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#04427,