异丁酰辅酶A
TL;DR: 异丁酰辅酶A (CAS 15621-60-0) is a chemical compound with molecular formula C25H42N7O17P3S and molecular weight 837.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
异丁酰辅酶A
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylpropanethioate
Also Known As: isobutyryl-coenzyme A, Isobutyryl Coenzyme A, Free acid, Isobutyryl Coenzyme A (sodium salt), Isobutyryl-CoA (unspecified stereochemistry), s-{1-[5-(6-amino-9h-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-methylpropanethioate(non-preferred name)
| Molecular Formula | C25H42N7O17P3S |
|---|---|
| Molecular Weight | 837.16 g/mol |
| LogP | -4.6 |
| Topological Polar Surface Area | 389.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 21 |
| Exact Mass | 837.1571 |
| Heavy Atoms | 53 |
| Complexity | 1430.0 |
Chemical Identifiers
| CAS Number | 15621-60-0 |
|---|---|
| SMILES | CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O |
| InChIKey | AEWHYWSPVRZHCT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 5 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
异丁酰辅酶A (CAS 15621-60-0), with molecular formula C25H42N7O17P3S and molecular weight 837.16 g/mol. IUPAC: S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-methylpropanethioate.
Chemical Property Profile of 异丁酰辅酶A
Property Insights of 异丁酰辅酶A
The XLogP value of -4.6 indicates that 异丁酰辅酶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 异丁酰辅酶A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 异丁酰辅酶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 异丁酰辅酶A?
The CAS number of 异丁酰辅酶A is 15621-60-0.
What is the molecular formula of 异丁酰辅酶A?
The molecular formula of 异丁酰辅酶A is C25H42N7O17P3S.
What is the molecular weight of 异丁酰辅酶A?
The molecular weight of 异丁酰辅酶A is 837.16 g/mol.
Where can I buy 异丁酰辅酶A?
You can request a quote for 异丁酰辅酶A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 异丁酰辅酶A?
Yes, KEHONG BIO provides custom synthesis services for 异丁酰辅酶A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.