Cas no 59008-14-9 (6H-Purin-6-one,1,9-dihydro-8-(methylthio)-)

6H-Purin-6-one,1,9-dihydro-8-(methylthio)- structure
59008-14-9 structure
Product Name:6H-Purin-6-one,1,9-dihydro-8-(methylthio)-
CAS No:59008-14-9
MF:C6H6N4OS
MW:182.203038692474
CID:382633
PubChem ID:135421881
Update Time:2025-04-19

6H-Purin-6-one,1,9-dihydro-8-(methylthio)- Chemical and Physical Properties

Names and Identifiers

    • 6H-Purin-6-one,1,9-dihydro-8-(methylthio)-
    • 8-methylsulfanyl-3,7-dihydropurin-6-one
    • 6720P
    • 8-(methylthio)-9H-purin-6-ol
    • 8-Methylmercapto-1,7-dihydro-purin-6-on
    • 8-methylsulfanyl-1,7(9)-dihydro-purin-6-one
    • 8-methylsulfanyl-1,7-dihydro-purin-6-one
    • 8-methylsulfanyl-9H-purin-6-ol
    • AC1LCM8Z
    • NSC22737
    • Purin-6(1H)-one, 8-methylthio-
    • AKOS015904884
    • JUWSXVHEVARMGZ-UHFFFAOYSA-N
    • 59008-14-9
    • DTXSID00345226
    • 8-(Methylsulfanyl)-1,9-dihydro-6H-purin-6-one #
    • NSC-22737
    • 6-hydroxy-8-methylmercaptopurine
    • Inchi： 1S/C6H6N4OS/c1-12-6-9-3-4(10-6)7-2-8-5(3)11/h2H,1H3,(H2,7,8,9,10,11)
    • InChI Key： JUWSXVHEVARMGZ-UHFFFAOYSA-N
    • SMILES： S(C)C1=NC2=C(C(NC=N2)=O)N1

Computed Properties

  • Exact Mass: 182.02638
  • Monoisotopic Mass: 182.026
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 232
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 0.4
  • Topological Polar Surface Area: 95.4?2

Experimental Properties

  • Density: 1.78
  • Boiling Point: 313.5°Cat760mmHg
  • Flash Point: 143.4°C
  • Refractive Index: 1.857
  • PSA: 66.18
  • LogP: 0.36810

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