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Substance Name: Caffeine, 8-(isopentylthio)-
RN: 73747-35-0
InChIKey: MGAOAMZOLCYPSY-UHFFFAOYSA-N

Molecular Formula

  • C13-H20-N4-O2-S

Molecular Weight

  • 296.393
 
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Names and Synonyms

Synonyms

  • 8-(Isopentylthio)caffeine
  • Caffeine, 8-(isopentylthio)-
  • NSC 81486

Systematic Names

  • 1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-8-((3-methylbutyl)thio)- (9CI)
  • Caffeine, 8-(isopentylthio)-

Registry Numbers

CAS Registry Number

  • 73747-35-0

System Generated Number

  • 0073747350

Structure Descriptors

InChI

1S/C13H20N4O2S/c1-8(2)6-7-20-12-14-10-9(15(12)3)11(18)17(5)13(19)16(10)4/h8H,6-7H2,1-5H3

InChIKey

MGAOAMZOLCYPSY-UHFFFAOYSA-N

Smiles

c12c(n(C)c(n1)SCCC(C)C)c(n(C)c(n2C)=O)=O

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#02443,