Theophylline, 7-(2-(methylsulfinyl)ethyl)-
1,3-dimethyl-7-(2-methylsulfinylethyl)purine-2,6-dione
Also Known As: T(sub 31)|7-(2-(Methylsulfinyl)ethyl)theophylline|Theophylline, 7-(2-(methylsulfinyl)ethyl)-|1,3-dimethyl-7-(2-methylsulfinylethyl)purine-2,6-dione|1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-(2-(methylsulfinyl)ethyl)-|7-[2-(Methanesulfinyl)ethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CAS: 3736-06-9
| Molecular Formula | C10H14N4O3S |
|---|---|
| Molecular Weight | 270.07867 g/mol |
| LogP | -1.4 |
| Topological Polar Surface Area | 94.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 270.07867 |
| Monoisotopic Mass | 270.07867 |
| Heavy Atoms | 18 |
| Complexity | 403.0 |
Chemical Identifiers
| CAS Number | 3736-06-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCS(=O)C |
| InChIKey | HNYORSFHUYNBPJ-UHFFFAOYSA-N |
Product Overview
Theophylline, 7-(2-(methylsulfinyl)ethyl)- (CAS 3736-06-9), with molecular formula C10H14N4O3S and molecular weight 270.07867 g/mol. IUPAC: 1,3-dimethyl-7-(2-methylsulfinylethyl)purine-2,6-dione.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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