3,4-Pentadienoyl-coenzyme A
TL;DR: 3,4-Pentadienoyl-coenzyme A (CAS 84061-72-3) is a chemical compound with molecular formula C26H40N7O17P3S and molecular weight 847.14 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] penta-3,4-dienethioate
Also Known As: 3,4-Pentadienoyl-coa, 3,4-Pentadienoyl-coenzyme A, Coenzyme A, 3,4-pentadienoyl-, 3,4-Pentadienoyl-CoA; (Acyl-CoA); [M+H]+;, Coenzyme A, 8-chloro-N,N-dimethyl-6-phenyl-, (2S-(1(R*(R*)),2alpha,3abeta,7abeta))-
| Molecular Formula | C26H40N7O17P3S |
|---|---|
| Molecular Weight | 847.14 g/mol |
| LogP | -5.3 |
| Topological Polar Surface Area | 389.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Exact Mass | 847.1414 |
| Heavy Atoms | 54 |
| Complexity | 1520.0 |
Chemical Identifiers
| CAS Number | 84061-72-3 |
|---|---|
| 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)CC=C=C)O |
| InChIKey | HIIKPJHXYKDQAS-ZMHDXICWSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-Pentadienoyl-coenzyme A (CAS 84061-72-3), with molecular formula C26H40N7O17P3S and molecular weight 847.14 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] penta-3,4-dienethioate.
Chemical Property Profile of 3,4-Pentadienoyl-coenzyme A
Property Insights of 3,4-Pentadienoyl-coenzyme A
The XLogP value of -5.3 indicates that 3,4-Pentadienoyl-coenzyme A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 389.0 Ų indicates high polarity, suggesting 3,4-Pentadienoyl-coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3,4-Pentadienoyl-coenzyme A has 9 hydrogen bond donor(s) and 22 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3,4-Pentadienoyl-coenzyme A?
The CAS number of 3,4-Pentadienoyl-coenzyme A is 84061-72-3.
What is the molecular formula of 3,4-Pentadienoyl-coenzyme A?
The molecular formula of 3,4-Pentadienoyl-coenzyme A is C26H40N7O17P3S.
What is the molecular weight of 3,4-Pentadienoyl-coenzyme A?
The molecular weight of 3,4-Pentadienoyl-coenzyme A is 847.14 g/mol.
Where can I buy 3,4-Pentadienoyl-coenzyme A?
You can request a quote for 3,4-Pentadienoyl-coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Pentadienoyl-coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Pentadienoyl-coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.