4-bromo-2,3-dioxobutyl-coenzyme A
TL;DR: 4-bromo-2,3-dioxobutyl-coenzyme A (CAS 7721-57-5) is a chemical compound with molecular formula C25H39BrN7O18P3S and molecular weight 929.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-(4-bromo-2,3-dioxobutyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Also Known As: S-(4-Bromo-2,3-dioxobutyl)-coa, 4-Bromo-2,3-dioxobutyl-coenzyme A, KST-1A8168, Coenzyme A, S-(4-bromo-2,3-dioxobutyl)-, S-(4-Bromo-2,3-dioxobutyl)-CoA; (Acyl-CoA); [M+H]+;
| Molecular Formula | C25H39BrN7O18P3S |
|---|---|
| Molecular Weight | 929.05 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 | 929.0469 |
| Heavy Atoms | 55 |
| Complexity | 1520.0 |
Chemical Identifiers
| CAS Number | 7721-57-5 |
|---|---|
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSCC(=O)C(=O)CBr)O |
| InChIKey | WNHMHBZUJFQDPI-UHFFFAOYSA-N |
Product Overview
4-bromo-2,3-dioxobutyl-coenzyme A (CAS 7721-57-5), with molecular formula C25H39BrN7O18P3S and molecular weight 929.05 g/mol. IUPAC: [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-[2-(4-bromo-2,3-dioxobutyl)sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.
Chemical Property Profile of 4-bromo-2,3-dioxobutyl-coenzyme A
Property Insights of 4-bromo-2,3-dioxobutyl-coenzyme A
The XLogP value of -5.2 indicates that 4-bromo-2,3-dioxobutyl-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 4-bromo-2,3-dioxobutyl-coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-bromo-2,3-dioxobutyl-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 4-bromo-2,3-dioxobutyl-coenzyme A?
The CAS number of 4-bromo-2,3-dioxobutyl-coenzyme A is 7721-57-5.
What is the molecular formula of 4-bromo-2,3-dioxobutyl-coenzyme A?
The molecular formula of 4-bromo-2,3-dioxobutyl-coenzyme A is C25H39BrN7O18P3S.
What is the molecular weight of 4-bromo-2,3-dioxobutyl-coenzyme A?
The molecular weight of 4-bromo-2,3-dioxobutyl-coenzyme A is 929.05 g/mol.
Where can I buy 4-bromo-2,3-dioxobutyl-coenzyme A?
You can request a quote for 4-bromo-2,3-dioxobutyl-coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-bromo-2,3-dioxobutyl-coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for 4-bromo-2,3-dioxobutyl-coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.