butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate
TL;DR: butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate (CAS 59921-62-9) is a chemical compound with molecular formula C16H14N6O6S and molecular weight 418.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate
Also Known As: butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate, N4,N4,O2',O3',O5'-pentamethyl-cytidine, Butyl 3,5-dinitro-2-[(5H-purin-6-yl)sulfanyl]benzoate, Benzoic acid,3,5-dinitro-2-(9H-purin-6-ylthio)-, butyl ester
| Molecular Formula | C16H14N6O6S |
|---|---|
| Molecular Weight | 418.07 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 193.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 418.06955 |
| Heavy Atoms | 29 |
| Complexity | 801.0 |
Chemical Identifiers
| CAS Number | 59921-62-9 |
|---|---|
| SMILES | CCCCOC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])SC2=NC=NC3=NC=NC32 |
| InChIKey | WLGDCCXMPTZPAQ-UHFFFAOYSA-N |
Product Overview
butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate (CAS 59921-62-9), with molecular formula C16H14N6O6S and molecular weight 418.07 g/mol. IUPAC: butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate.
Chemical Property Profile of butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate
Property Insights of butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate. The TPSA of 193.0 Ų indicates high polarity, suggesting butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate has 0 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 butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate?
The CAS number of butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate is 59921-62-9.
What is the molecular formula of butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate?
The molecular formula of butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate is C16H14N6O6S.
What is the molecular weight of butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate?
The molecular weight of butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate is 418.07 g/mol.
Where can I buy butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate?
You can request a quote for butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for butyl 3,5-dinitro-2-(5H-purin-6-ylsulfanyl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.