3-{[1,3-dimethyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid
Chemical Structure Depiction of
3-{[1,3-dimethyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid
3-{[1,3-dimethyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid
Compound characteristics
| Compound ID: | D226-0139 |
| Compound Name: | 3-{[1,3-dimethyl-2,6-dioxo-7-(prop-2-en-1-yl)-2,3,6,7-tetrahydro-1H-purin-8-yl]sulfanyl}propanoic acid |
| Molecular Weight: | 324.36 |
| Molecular Formula: | C13 H16 N4 O4 S |
| Smiles: | CN1C(c2c(nc(n2CC=C)SCCC(O)=O)N(C)C1=O)=O |
| Stereo: | ACHIRAL |
| logP: | 1.2397 |
| logD: | -1.456 |
| logSw: | -1.6467 |
| Hydrogen bond acceptors count: | 9 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 71.92 |
| InChI Key: | QYEJYFSOLCLUED-UHFFFAOYSA-N |