Coenzyme A persulfide
TL;DR: Coenzyme A persulfide (CAS 81918-99-2) is a chemical compound with molecular formula C21H36N7O16P3S2 and molecular weight 799.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-(disulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Also Known As: Coenzyme A persulfide, Coa persulfide, CoA-persulfide, Coenzyme A, S-mercapto-, Coa persulfide; (Acyl-CoA); [M+H]+;
| Molecular Formula | C21H36N7O16P3S2 |
|---|---|
| Molecular Weight | 799.09 g/mol |
| LogP | -5.3 |
| Topological Polar Surface Area | 373.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 19 |
| Exact Mass | 799.0873 |
| Heavy Atoms | 49 |
| Complexity | 1290.0 |
Chemical Identifiers
| CAS Number | 81918-99-2 |
|---|---|
| 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)NCCSS)O |
| InChIKey | REVPHPVBPSIEKM-IBOSZNHHSA-N |
Product Overview
Coenzyme A persulfide (CAS 81918-99-2), with molecular formula C21H36N7O16P3S2 and molecular weight 799.09 g/mol. IUPAC: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-[2-(disulfanyl)ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.
Chemical Property Profile of Coenzyme A persulfide
Property Insights of Coenzyme A persulfide
The XLogP value of -5.3 indicates that Coenzyme A persulfide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 373.0 Ų indicates high polarity, suggesting Coenzyme A persulfide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Coenzyme A persulfide has 10 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 Coenzyme A persulfide?
The CAS number of Coenzyme A persulfide is 81918-99-2.
What is the molecular formula of Coenzyme A persulfide?
The molecular formula of Coenzyme A persulfide is C21H36N7O16P3S2.
What is the molecular weight of Coenzyme A persulfide?
The molecular weight of Coenzyme A persulfide is 799.09 g/mol.
Where can I buy Coenzyme A persulfide?
You can request a quote for Coenzyme A persulfide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Coenzyme A persulfide?
Yes, KEHONG BIO provides custom synthesis services for Coenzyme A persulfide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.