N-{[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetyl}-beta-alanine
Chemical Structure Depiction of
N-{[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetyl}-beta-alanine
N-{[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetyl}-beta-alanine
Compound characteristics
| Compound ID: | D585-0103 |
| Compound Name: | N-{[(6-hydroxy-9H-purin-2-yl)sulfanyl]acetyl}-beta-alanine |
| Molecular Weight: | 297.29 |
| Molecular Formula: | C10 H11 N5 O4 S |
| Smiles: | C(CNC(CSc1nc(c2c(n1)[nH]cn2)O)=O)C(O)=O |
| Stereo: | ACHIRAL |
| logP: | -1.8959 |
| logD: | -4.5915 |
| logSw: | -1.6387 |
| Hydrogen bond acceptors count: | 10 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 109.815 |
| InChI Key: | LQJPZJYBFFNYCO-UHFFFAOYSA-N |