5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate
TL;DR: 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate (CAS 80214-53-5) is a chemical compound with molecular formula C16H17ClN3O9P and molecular weight 461.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate
Also Known As: 5-Dctnp, oxovanadium,phenol, 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate, [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate, 3'-Thymidylic acid, 5'-chloro-5'-deoxy-, mono(4-nitrophenyl) ester
| Molecular Formula | C16H17ClN3O9P |
|---|---|
| Molecular Weight | 461.04 g/mol |
| LogP | 1.1 |
| Topological Polar Surface Area | 160.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 461.0391 |
| Heavy Atoms | 30 |
| Complexity | 780.0 |
Chemical Identifiers
| CAS Number | 80214-53-5 |
|---|---|
| SMILES | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CCl)OP(=O)(O)OC3=CC=C(C=C3)[N+](=O)[O-] |
| InChIKey | GALYADCVSKPUMN-BFHYXJOUSA-N |
Product Overview
5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate (CAS 80214-53-5), with molecular formula C16H17ClN3O9P and molecular weight 461.04 g/mol. IUPAC: [(2S,3S,5R)-2-(chloromethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] (4-nitrophenyl) hydrogen phosphate.
Chemical Property Profile of 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate
Property Insights of 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate
The XLogP value of 1.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate. The TPSA of 160.0 Ų indicates high polarity, suggesting 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate has 2 hydrogen bond donor(s) and 9 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)phosphate?
The CAS number of 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate is 80214-53-5.
What is the molecular formula of 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate?
The molecular formula of 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate is C16H17ClN3O9P.
What is the molecular weight of 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate?
The molecular weight of 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate is 461.04 g/mol.
Where can I buy 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate?
You can request a quote for 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate 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)phosphate?
Yes, KEHONG BIO provides custom synthesis services for 5'-Deoxy-5'-chlorothymidine 3'-(4-nitrophenyl)phosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.