1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one
1,3-dimethyl-8-pentylsulfanyl-2-sulfanylidene-7H-purin-6-one
Also Known As: Theophylline, 8-pentylthio-2-thio-|2-Thio-8-n-pentylthiotheophylline|Theophylline, (8-pentylthio)-2-thio-|2-Thio-8-(N-pentylthio)theophylline|Theophylline, 8-(pentylthio)-2-thio-|8-Pentylthio-2-thiotheophylline|8-n-Pentylthio-2-thiotheophyllin|KST-1B4639|Uric acid, 1,3-dimethyl-8-pentylthio-2-thio-|Uric acid,3-dimethyl-(8-pentylthio)-2-thio-|1,3-dimethyl-8-pentylsulfanyl-2-sulfanylidene-7H-purin-6-one|1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one|1,3-dimethyl-8-(pentylsulfanyl)-2-thioxo-1,2,3,7-tetrahydro-6h-purin-6-one|2,7-Dihydro-1,3-dimethyl-8- -2-thioxo-1H-purin-6 -one|1,3-Dimethyl-2-thioxo-8-(pentylthio)-7H-purine-6(1H)-one|6H-PURIN-6-ONE, 1,2,3,9-TETRAHYDRO-1,3-DIMETHYL-8-(PENTYLTHIO)-2-THIOXO-|2,7-Dihydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-1H-purin-6(3H)-one|3,7-Dihydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-1H-purin-6(2H)-one|1,3-Dimethyl-8-(pentylsulfanyl)-2-sulfanylidene-1,2,3,7-tetrahydro-6H-purin-6-one|1,3-dimethyl-8-(pentylsulfanyl)-2-sulfanylidene-2,3,6,7-tetrahydro-1H-purin-6-one
| Molecular Formula | C12H18N4OS2 |
|---|---|
| Molecular Weight | 298.0922 g/mol |
| LogP | 2.61 |
| Topological Polar Surface Area | 55.61 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 298.0922 |
| Heavy Atoms | 19 |
| Complexity | 698.0 |
Chemical Identifiers
| CAS Number | 4869-70-9 |
|---|---|
| SMILES | CCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C |
Product Overview
1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one (CAS 4869-70-9), with molecular formula C12H18N4OS2 and molecular weight 298.0922 g/mol. IUPAC: 1,3-dimethyl-8-pentylsulfanyl-2-sulfanylidene-7H-purin-6-one.
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