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Substance Name: Butocin
RN: 22181-94-8
UNII: 523O15TF2E
InChIKey: GOZRRIWDZQPGMN-UHFFFAOYSA-N

Note

  • S-substituted analog of mercaptopurine which functions as a cytostatic agent.

Molecular Formula

  • C14-H19-N5-O3-S

Molecular Weight

  • 337.4021
 
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Names and Synonyms

Name of Substance

  • Butocin

Synonyms

  • Benin
  • Butocin
  • CCRIS 7603
  • EINECS 244-821-4
  • N-(delta-(6-Purinylthio)valeryl)glycine ethyl ester
  • UNII-523O15TF2E

Systematic Names

  • Butocin
  • Ethyl N-(1-oxo-5-(1H-purin-6-ylthio)pentyl)glycinate
  • Glycine, N-(1-oxo-5-(1H-purin-6-ylthio)pentyl)-, ethyl ester (9CI)
  • Glycine, N-(5-(purin-6-ylthio)valeryl)-, ethyl ester (8CI)

Registry Numbers

CAS Registry Number

  • 22181-94-8

FDA UNII

  • 523O15TF2E

System Generated Number

  • 0022181948

Structure Descriptors

InChI

1S/C14H19N5O3S/c1-2-22-11(21)7-15-10(20)5-3-4-6-23-14-12-13(17-8-16-12)18-9-19-14/h8-9H,2-7H2,1H3,(H,15,20)(H,16,17,18,19)

InChIKey

GOZRRIWDZQPGMN-UHFFFAOYSA-N

Smiles

CCOC(=O)CNC(=O)CCCCSc1c2[nH]cnc2ncn1

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.91 (none)   EXP
Water Solubility 1230 mg/L 25 EST
Vapor Pressure 1.44E-13 mm Hg 25 EST
Henry's Law Constant 1.11E-17 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.24E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.