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Substance Name: Theophylline, 8-ethylthio-6-thio-
RN: 4791-35-9
InChIKey: NNACXOPYOMXSRW-UHFFFAOYSA-N

Molecular Formula

  • C9-H12-N4-O-S2

Molecular Weight

  • 256.3528
 
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Names and Synonyms

Synonyms

  • 6-Thio-8-ethylthiotheophylline
  • BRN 1126191
  • NSC 95862
  • Theophylline, (8-ethylthio)-6-thio-
  • Uric acid, 1,3-dimethyl-8-ethylthio-6-thio-

Systematic Names

  • 2H-Purin-2-one, 8-(ethylthio)-1,3,6,7-tetrahydro-3,7-dimethyl-6-thioxo- (9CI)
  • Theophylline, 8-ethylthio-6-thio-

Registry Numbers

CAS Registry Number

  • 4791-35-9

System Generated Number

  • 0004791359

Structure Descriptors

InChI

1S/C9H12N4OS2/c1-4-16-8-10-5-6(11-8)12(2)9(14)13(3)7(5)15/h4H2,1-3H3,(H,10,11)

InChIKey

NNACXOPYOMXSRW-UHFFFAOYSA-N

Smiles

CCSc1[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#04421,