5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate
TL;DR: 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate (CAS 80214-54-6) is a chemical compound with molecular formula C16H17ClN3O8PS and molecular weight 477.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(2R,4S,5S)-5-(chloromethyl)-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
Also Known As: 5-Dctnps, 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate, 1-[(2R,4S,5S)-5-(chloromethyl)-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione, Thymidine, 5'-chloro-5'-deoxy-, 3'-(O-(4-nitrophenyl) hydrogen phosphorothioate), 1-{5-Chloro-2,5-dideoxy-3-O-[hydroxy(4-nitrophenoxy)phosphorothioyl]-beta-D-erythro-pentofuranosyl}-4-hydroxy-5-methylpyrimidin-2(1H)-one
| Molecular Formula | C16H17ClN3O8PS |
|---|---|
| Molecular Weight | 477.02 g/mol |
| LogP | 1.96052 |
| Topological Polar Surface Area | 145.92 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 477.01624 |
| Heavy Atoms | 30 |
| Complexity | 1104.9044 |
Chemical Identifiers
| CAS Number | 80214-54-6 |
|---|---|
| SMILES | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CCl)OP(=S)(O)OC3=CC=C(C=C3)[N+](=O)[O-] |
Product Overview
5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate (CAS 80214-54-6), with molecular formula C16H17ClN3O8PS and molecular weight 477.02 g/mol. IUPAC: 1-[(2R,4S,5S)-5-(chloromethyl)-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.
Chemical Property Profile of 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate
Property Insights of 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate
The XLogP value of 1.96052 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate. The TPSA of 145.92 Ų indicates high polarity, suggesting 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate?
The CAS number of 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate is 80214-54-6.
What is the molecular formula of 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate?
The molecular formula of 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate is C16H17ClN3O8PS.
What is the molecular weight of 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate?
The molecular weight of 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate is 477.02 g/mol.
Where can I buy 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate?
You can request a quote for 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate?
Yes, KEHONG BIO provides custom synthesis services for 5'-Deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.