Cas no 28139-02-8 (3-methyl-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one)

3-methyl-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one structure
28139-02-8 structure
Product Name:3-methyl-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one
CAS No:28139-02-8
MF:C6H6N4OS
MW:182.203038692474
MDL:MFCD20661671
CID:288822
PubChem ID:3032845
Update Time:2025-04-19

3-methyl-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one Chemical and Physical Properties

Names and Identifiers

    • 6H-Purin-6-one,1,2,3,9-tetrahydro-3-methyl-2-thioxo-
    • 2-Mercapto-3-methyl-3H-purin-6(9H)-one
    • 2,3-Dihydro-2-thioxo-3-methyl-7H-purin-6(1H)-one
    • AK486933
    • Xanthine, 3-methyl-2-thio-
    • 3-METHYL-2-THIOXANTHINE
    • ULLBFNHCWKVCBA-UHFFFAOYSA-N
    • FCH1413847
    • 2-Mercapto-3-methyl-9H-purine-6(3H)-one
    • 3-Methyl-2-thioxo-1,2,3,9-tetrahydro-6H-purin-6-one #
    • 3-methyl-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one
    • 3-methyl-2-sulfanyl-6,9-dihydro-3H-purin-6-one
    • C74451
    • 3-methyl-2-sulfanylidene-7H-purin-6-one
    • MFCD00159698
    • DS-18958
    • AKOS027250639
    • EN300-1700749
    • Z3244741497
    • CS-0161343
    • 28139-02-8
    • 3-METHYL-2-SULFANYLIDENE-1,7-DIHYDROPURIN-6-ONE
    • MDL: MFCD20661671
    • Inchi: 1S/C6H6N4OS/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
    • InChI Key: ULLBFNHCWKVCBA-UHFFFAOYSA-N
    • SMILES: S=C1NC(C2=C(N=CN2)N1C)=O

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: 0
  • Complexity: 244
  • 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: -0.1
  • Topological Polar Surface Area: 93.1

Experimental Properties

  • Density: 1.66
  • Refractive Index: 1.761
  • PSA: 61.02

3-methyl-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one Security Information

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