3qak
TL;DR: 3qak (CAS 380221-63-6) is a chemical compound with molecular formula C40H47N11O6 and molecular weight 777.37 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide
Also Known As: 3qak, UK 432097, Adenosine A2a agonist (asthma), Pfizer, J2.933.602D, 6-((2,2-Diphenylethyl)amino)-9-(N-ethyl-beta-D-ribofuranosyluronamide)-N-(2-(N'-(1-(2-pyridyl)-4-piperidyl)ureido)ethyl)-9H-purine-2-carboxamide
| Molecular Formula | C40H47N11O6 |
|---|---|
| Molecular Weight | 777.37 g/mol |
| LogP | 1.9186 |
| Topological Polar Surface Area | 220.78 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 14 |
| Exact Mass | 777.3711 |
| Heavy Atoms | 57 |
| Complexity | 2076.8499 |
Chemical Identifiers
| CAS Number | 380221-63-6 |
|---|---|
| SMILES | CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C(=O)NCCNC(=O)NC4CCN(CC4)C5=CC=CC=N5)NCC(C6=CC=CC=C6)C7=CC=CC=C7)O)O |
Product Overview
3qak (CAS 380221-63-6), with molecular formula C40H47N11O6 and molecular weight 777.37 g/mol. IUPAC: 6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-[(1-pyridin-2-ylpiperidin-4-yl)carbamoylamino]ethyl]purine-2-carboxamide.
Chemical Property Profile of 3qak
Property Insights of 3qak
The XLogP value of 1.9186 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3qak. The TPSA of 220.78 Ų indicates high polarity, suggesting 3qak may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3qak has 7 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3qak?
The CAS number of 3qak is 380221-63-6.
What is the molecular formula of 3qak?
The molecular formula of 3qak is C40H47N11O6.
What is the molecular weight of 3qak?
The molecular weight of 3qak is 777.37 g/mol.
Where can I buy 3qak?
You can request a quote for 3qak directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3qak?
Yes, KEHONG BIO provides custom synthesis services for 3qak and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.