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Substance Name: Theophylline, 8-pentylthio-2-thio-
RN: 4869-70-9
InChIKey: AYOOHXCZCYWXBB-UHFFFAOYSA-N

Molecular Formula

  • C12-H18-N4-O-S2

Molecular Weight

  • 298.433
 
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Names and Synonyms

Synonyms

  • 2-Thio-8-(N-pentylthio)theophylline
  • 2-Thio-8-n-pentylthiotheophylline
  • BRN 1139272
  • NSC 95892
  • Theophylline, (8-pentylthio)-2-thio-
  • Uric acid, 1,3-dimethyl-8-pentylthio-2-thio-

Systematic Name

  • Theophylline, 8-pentylthio-2-thio-

Registry Numbers

CAS Registry Number

  • 4869-70-9

System Generated Number

  • 0004869709

Structure Descriptors

InChI

1S/C12H18N4OS2/c1-4-5-6-7-19-11-13-8-9(14-11)15(2)12(18)16(3)10(8)17/h4-7H2,1-3H3,(H,13,14)

InChIKey

AYOOHXCZCYWXBB-UHFFFAOYSA-N

Smiles

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

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#04432,