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Substance Name: Acetonitrile, (purin-6-ylthio)-
RN: 5443-91-4
InChIKey: YPTKQMBEDCVGLW-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H5-N5-S

Molecular Weight

  • 191.217
 
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Names and Synonyms

Synonyms

  • (Purin-6-ylthio)acetonitrile
  • (Purine-6-yl-thio)acetonitrile
  • 4-26-00-01989 (Beilstein Handbook Reference)
  • 6-(Cyanomethylthio)-9H-purine
  • 6-Cyanomethyl MP
  • AI3-50856
  • BRN 0013487
  • NSC 19866

Systematic Names

  • Acetonitrile, (1H-purin-6-ylthio)-
  • Acetonitrile, (purin-6-ylthio)-

Registry Numbers

CAS Registry Number

  • 5443-91-4

System Generated Number

  • 0005443914

Structure Descriptors

InChI

1S/C7H5N5S/c8-1-2-13-7-5-6(10-3-9-5)11-4-12-7/h3-4H,2H2,(H,9,10,11,12)

InChIKey

YPTKQMBEDCVGLW-UHFFFAOYSA-N

Smiles

c12c(nc[nH]2)ncnc1SCC#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 115mg/kg (115mg/kg)   National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. Vol. JAN1986,
mouse LD50 parenteral 85mg/kg (85mg/kg)   Journal of Pharmaceutical Sciences. Vol. 71, Pg. 618, 1982.