HuagongsheHuagongshe Chemistry Print Report · For research reference only
3'-Thymidylic acid, 2-chlorophenyl 2-cyanoethyl ester
Identifiers & Physical Properties
| CAS No. | 80817-40-9 |
|---|---|
| Molecular formula | C19H21ClN3O8P |
| Average molar mass | 485.8 g/mol |
| Monoisotopic mass | 485.0754793 g/mol |
| SMILES | Cc1cn([C@H]2C[C@H](OP(=O)(OCCC#N)Oc3ccccc3Cl)[C@@H](CO)O2)c(=O)[nH]c1=O |
| InChIKey | FHCIBQVTFJCGFG-ZKHLZZRJSA-N |
| PubChem CID | 13831747 |
| EC No. | 279-568-9 |
| DTXSID | DTXSID701215188 |
Chemical & Physical Properties
| XLogP | 0.6 |
|---|---|
| Topological polar surface area | 147 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 9 |
| Rotatable bonds | 9 |
| Heavy atoms | 32 |
| Formal charge | 0 |
| Complexity | 846 |