etomoxiryl-coenzyme A
TL;DR: etomoxiryl-coenzyme A (CAS 124122-91-4) is a chemical compound with molecular formula C36H53ClN7O19P3S and molecular weight 1047.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carbothioate
Also Known As: Etomoxir-coa, Etomoxiryl-coa, Etomoxiryl-coenzyme A, Coenzyme A, etomoxiryl-, Etomoxiryl-CoA; (Acyl-CoA); [M+H]+;
| Molecular Formula | C36H53ClN7O19P3S |
|---|---|
| Molecular Weight | 1047.20 g/mol |
| LogP | 2.1166 |
| Topological Polar Surface Area | 385.39 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 20 |
| Rotatable Bonds | 28 |
| Exact Mass | 1047.2018 |
| Heavy Atoms | 67 |
| Complexity | 2324.5195 |
Chemical Identifiers
| CAS Number | 124122-91-4 |
|---|---|
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4(CO4)CCCCCCOC5=CC=C(C=C5)Cl)O |
Product Overview
etomoxiryl-coenzyme A (CAS 124122-91-4), with molecular formula C36H53ClN7O19P3S and molecular weight 1047.20 g/mol. IUPAC: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carbothioate.
Chemical Property Profile of etomoxiryl-coenzyme A
Property Insights of etomoxiryl-coenzyme A
The XLogP value of 2.1166 suggests moderate lipophilicity, balancing water solubility and membrane permeability for etomoxiryl-coenzyme A. The TPSA of 385.39 Ų indicates high polarity, suggesting etomoxiryl-coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, etomoxiryl-coenzyme A has 9 hydrogen bond donor(s) and 20 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of etomoxiryl-coenzyme A?
The CAS number of etomoxiryl-coenzyme A is 124122-91-4.
What is the molecular formula of etomoxiryl-coenzyme A?
The molecular formula of etomoxiryl-coenzyme A is C36H53ClN7O19P3S.
What is the molecular weight of etomoxiryl-coenzyme A?
The molecular weight of etomoxiryl-coenzyme A is 1047.20 g/mol.
Where can I buy etomoxiryl-coenzyme A?
You can request a quote for etomoxiryl-coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for etomoxiryl-coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for etomoxiryl-coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.