1,3,9-trimethyl-8-{[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl}-3,9-dihydro-1H-purine-2,6-dione
Chemical Structure Depiction of
1,3,9-trimethyl-8-{[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl}-3,9-dihydro-1H-purine-2,6-dione
1,3,9-trimethyl-8-{[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl}-3,9-dihydro-1H-purine-2,6-dione
Compound characteristics
| Compound ID: | G856-8504 |
| Compound Name: | 1,3,9-trimethyl-8-{[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl}-3,9-dihydro-1H-purine-2,6-dione |
| Molecular Weight: | 389.39 |
| Molecular Formula: | C16 H15 N5 O5 S |
| Smiles: | CN1C(c2c(N(C)C1=O)n(C)c(n2)SCC(c1cccc(c1)[N+]([O-])=O)=O)=O |
| Stereo: | ACHIRAL |
| logP: | 2.3908 |
| logD: | 2.3908 |
| logSw: | -2.7169 |
| Hydrogen bond acceptors count: | 12 |
| Polar surface area: | 90.668 |
| InChI Key: | QWDVHFSTBXTIPH-UHFFFAOYSA-N |