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Substance Name: 1H-Purine, 8-(2-methoxy-4-(methylsulfinyl)phenyl)-
RN: 77456-53-2
InChIKey: VCYCFRKSFAXXOL-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C13-H12-N4-O2-S

Molecular Weight

  • 288.3298
 
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Names and Synonyms

Synonyms

  • 8-(2-Methoxy-4-(methylsulfinyl)phenyl)-1H-purine
  • 8-(2-Methoxy-4-methylsulfinyl-phenyl)-purin
  • 8-(2-Methoxy-4-methylsulfinyl-phenyl)-purin [German]

Systematic Name

  • 1H-Purine, 8-(2-methoxy-4-(methylsulfinyl)phenyl)-

Registry Numbers

CAS Registry Number

  • 77456-53-2

System Generated Number

  • 0077456532

Structure Descriptors

InChI

1S/C13H12N4O2S/c1-19-11-5-8(20(2)18)3-4-9(11)12-16-10-6-14-7-15-13(10)17-12/h3-7H,1-2H3,(H,14,15,16,17)

InChIKey

VCYCFRKSFAXXOL-UHFFFAOYSA-N

Smiles

COc1cc(ccc1c2nc-3c[nH]cnc3n2)S(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 300mg/kg (300mg/kg)   German Offenlegungsschrift Patent Document. Vol. #2927988,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 0.53 (none)   EXP
Water Solubility 5060 mg/L 25 EST
Vapor Pressure 6.67E-12 mm Hg 25 EST
Henry's Law Constant 1.66E-18 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.28E-10 cm3/molecule-sec 25 EST

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