ibuprofenyl-coenzyme A
TL;DR: ibuprofenyl-coenzyme A (CAS 135027-64-4) is a chemical compound with molecular formula C34H52N7O17P3S and molecular weight 955.24 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] (2S)-2-(4-tert-butylphenyl)propanethioate
Also Known As: Ibuprofenyl-coa, Ibuprofenyl-coenzyme A, Coenzyme A, ibuprofenyl-, (S)-ibuprofenoyl CoA, 2-(4-Isobutylphenyl)propionyl-coa
| Molecular Formula | C34H52N7O17P3S |
|---|---|
| Molecular Weight | 955.24 g/mol |
| LogP | 1.7659 |
| Topological Polar Surface Area | 363.63 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 21 |
| Exact Mass | 955.23535 |
| Heavy Atoms | 62 |
| Complexity | 2203.4011 |
Chemical Identifiers
| CAS Number | 135027-64-4 |
|---|---|
| SMILES | C[C@@H](C1=CC=C(C=C1)C(C)(C)C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O |
Product Overview
ibuprofenyl-coenzyme A (CAS 135027-64-4), with molecular formula C34H52N7O17P3S and molecular weight 955.24 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] (2S)-2-(4-tert-butylphenyl)propanethioate.
Chemical Property Profile of ibuprofenyl-coenzyme A
Property Insights of ibuprofenyl-coenzyme A
The XLogP value of 1.7659 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ibuprofenyl-coenzyme A. The TPSA of 363.63 Ų indicates high polarity, suggesting ibuprofenyl-coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, ibuprofenyl-coenzyme A has 9 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of ibuprofenyl-coenzyme A?
The CAS number of ibuprofenyl-coenzyme A is 135027-64-4.
What is the molecular formula of ibuprofenyl-coenzyme A?
The molecular formula of ibuprofenyl-coenzyme A is C34H52N7O17P3S.
What is the molecular weight of ibuprofenyl-coenzyme A?
The molecular weight of ibuprofenyl-coenzyme A is 955.24 g/mol.
Where can I buy ibuprofenyl-coenzyme A?
You can request a quote for ibuprofenyl-coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ibuprofenyl-coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for ibuprofenyl-coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.