3-keto-4-pentenoyl-coenzyme A
TL;DR: 3-keto-4-pentenoyl-coenzyme A (CAS 80724-14-7) is a chemical compound with molecular formula C26H40N7O18P3S and molecular weight 863.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[2-[3-[[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] 3-oxopent-4-enethioate
Also Known As: 3-Keto-4-pentenoyl-coa, 3-Keto-4-pentenoyl-coenzyme A, Coenzyme A, 3-keto-4-pentenoyl-, Coenzyme A, S-(3-oxo-4-pentenoate), 3-Keto-4-pentenoyl-CoA; (Acyl-CoA); [M+H]+;
| Molecular Formula | C26H40N7O18P3S |
|---|---|
| Molecular Weight | 863.14 g/mol |
| LogP | -5.2 |
| Topological Polar Surface Area | 406.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 23 |
| Exact Mass | 863.13635 |
| Heavy Atoms | 55 |
| Complexity | 1540.0 |
Chemical Identifiers
| CAS Number | 80724-14-7 |
|---|---|
| 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(C(=O)NCCC(=O)NCCSC(=O)CC(=O)C=C)O |
| InChIKey | MGKKVVWYGTWMNB-TVCSPYKZSA-N |
Product Overview
3-keto-4-pentenoyl-coenzyme A (CAS 80724-14-7), with molecular formula C26H40N7O18P3S and molecular weight 863.14 g/mol. IUPAC: S-[2-[3-[[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] 3-oxopent-4-enethioate.
Chemical Property Profile of 3-keto-4-pentenoyl-coenzyme A
Property Insights of 3-keto-4-pentenoyl-coenzyme A
The XLogP value of -5.2 indicates that 3-keto-4-pentenoyl-coenzyme A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 406.0 Ų indicates high polarity, suggesting 3-keto-4-pentenoyl-coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-keto-4-pentenoyl-coenzyme A has 9 hydrogen bond donor(s) and 23 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-keto-4-pentenoyl-coenzyme A?
The CAS number of 3-keto-4-pentenoyl-coenzyme A is 80724-14-7.
What is the molecular formula of 3-keto-4-pentenoyl-coenzyme A?
The molecular formula of 3-keto-4-pentenoyl-coenzyme A is C26H40N7O18P3S.
What is the molecular weight of 3-keto-4-pentenoyl-coenzyme A?
The molecular weight of 3-keto-4-pentenoyl-coenzyme A is 863.14 g/mol.
Where can I buy 3-keto-4-pentenoyl-coenzyme A?
You can request a quote for 3-keto-4-pentenoyl-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-keto-4-pentenoyl-coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for 3-keto-4-pentenoyl-coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.