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Substance Name: Theophylline, 8-dodecylthio-2-thio-
RN: 6466-12-2
InChIKey: PEAOVXMJAWPZGN-UHFFFAOYSA-N

Molecular Formula

  • C19-H32-N4-O-S2

Molecular Weight

  • 396.621
 
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Names and Synonyms

Synonyms

  • 2-Thio-8-(N-dodecylthio)theophylline
  • 2-Thio-8-n-dodecylthiotheophylline
  • BRN 1160057
  • NSC 97996
  • Theophylline, (8-dodecylthio)-2-thio-
  • Uric acid, 1,3-dimethyl-8-dodecylthio-2-thio-

Systematic Name

  • Theophylline, 8-dodecylthio-2-thio-

Registry Numbers

CAS Registry Number

  • 6466-12-2

System Generated Number

  • 0006466122

Structure Descriptors

InChI

1S/C19H32N4OS2/c1-4-5-6-7-8-9-10-11-12-13-14-26-18-20-15-16(21-18)22(2)19(25)23(3)17(15)24/h4-14H2,1-3H3,(H,20,21)

InChIKey

PEAOVXMJAWPZGN-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 100mg/kg (100mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04452,