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Substance Name: Theophylline, 8-hexylthio-2-thio-
RN: 4869-71-0
InChIKey: NKQXGATZTNBEET-UHFFFAOYSA-N

Molecular Formula

  • C13-H20-N4-O-S2

Molecular Weight

  • 312.46
 
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Names and Synonyms

Synonyms

  • 2-Thio-8-(N-hexylthio)theophylline
  • 2-Thio-8-n-hexylthiotheophylline
  • BRN 1140739
  • NSC 95901
  • Theophylline, (8-hexylthio)-2-thio-
  • Uric acid, 1,3-dimethyl-8-hexylthio-2-thio-

Systematic Name

  • Theophylline, 8-hexylthio-2-thio-

Registry Numbers

CAS Registry Number

  • 4869-71-0

System Generated Number

  • 0004869710

Structure Descriptors

InChI

1S/C13H20N4OS2/c1-4-5-6-7-8-20-12-14-9-10(15-12)16(2)13(19)17(3)11(9)18/h4-8H2,1-3H3,(H,14,15)

InChIKey

NKQXGATZTNBEET-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 32mg/kg (32mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04433,