5-Methyl-3-oxo-4-hexenoyl-CoA
TL;DR: 5-Methyl-3-oxo-4-hexenoyl-CoA (CAS 1245946-53-5) is a chemical compound with molecular formula C28H44N7O18P3S and molecular weight 891.17 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] 5-methyl-3-oxohex-4-enethioate
Also Known As: 5-Methyl-3-oxo-4-hexenoyl-CoA, c1139, 5-Methyl-3-oxo-4-hexenoyl-CoA; (Acyl-CoA); [M+H]+;
| Molecular Formula | C28H44N7O18P3S |
|---|---|
| Molecular Weight | 891.17 g/mol |
| LogP | -0.4099 |
| Topological Polar Surface Area | 380.7 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 19 |
| Rotatable Bonds | 22 |
| Exact Mass | 891.16766 |
| Heavy Atoms | 57 |
| Complexity | 1956.8408 |
Chemical Identifiers
| CAS Number | 1245946-53-5 |
|---|---|
| SMILES | CC(=CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O)C |
Product Overview
5-Methyl-3-oxo-4-hexenoyl-CoA (CAS 1245946-53-5), with molecular formula C28H44N7O18P3S and molecular weight 891.17 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] 5-methyl-3-oxohex-4-enethioate.
Chemical Property Profile of 5-Methyl-3-oxo-4-hexenoyl-CoA
Property Insights of 5-Methyl-3-oxo-4-hexenoyl-CoA
The XLogP value of -0.4099 indicates that 5-Methyl-3-oxo-4-hexenoyl-CoA is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 380.7 Ų indicates high polarity, suggesting 5-Methyl-3-oxo-4-hexenoyl-CoA may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 5-Methyl-3-oxo-4-hexenoyl-CoA has 9 hydrogen bond donor(s) and 19 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-Methyl-3-oxo-4-hexenoyl-CoA?
The CAS number of 5-Methyl-3-oxo-4-hexenoyl-CoA is 1245946-53-5.
What is the molecular formula of 5-Methyl-3-oxo-4-hexenoyl-CoA?
The molecular formula of 5-Methyl-3-oxo-4-hexenoyl-CoA is C28H44N7O18P3S.
What is the molecular weight of 5-Methyl-3-oxo-4-hexenoyl-CoA?
The molecular weight of 5-Methyl-3-oxo-4-hexenoyl-CoA is 891.17 g/mol.
Where can I buy 5-Methyl-3-oxo-4-hexenoyl-CoA?
You can request a quote for 5-Methyl-3-oxo-4-hexenoyl-CoA directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-Methyl-3-oxo-4-hexenoyl-CoA?
Yes, KEHONG BIO provides custom synthesis services for 5-Methyl-3-oxo-4-hexenoyl-CoA and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.