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Substance Name: Isocaffeine, 8-mercapto-
RN: 2564-54-7
InChIKey: ULPYQIHKMUDZLR-UHFFFAOYSA-N

Molecular Formula

  • C8-H10-N4-O2-S

Molecular Weight

  • 226.259
 
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Names and Synonyms

Synonyms

  • 8-Mercaptoisocaffeine
  • 8-Thiol-iso-caffeine
  • Isocaffeine, 8-mercapto-
  • NSC 14290

Systematic Names

  • Isocaffeine, 8-mercapto-
  • Uric acid, 1,3,9-trimethyl-8-thio- (8CI)

Registry Numbers

CAS Registry Number

  • 2564-54-7

System Generated Number

  • 0002564547

Structure Descriptors

InChI

1S/C8H10N4O2S/c1-10-5-4(9-7(10)15)6(13)12(3)8(14)11(5)2/h1-3H3,(H,9,15)

InChIKey

ULPYQIHKMUDZLR-UHFFFAOYSA-N

Smiles

Cn1c2c(c(=O)n(c(=O)n2C)C)nc1S

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#04386,