Butyl coenzyme A
TL;DR: Butyl coenzyme A (CAS 70019-70-4) is a chemical compound with molecular formula C25H44N7O16P3S and molecular weight 823.18 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-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Also Known As: Butyl coenzyme A, Coenzyme A, S-butyl-, tert-Butyl coenzyme A; (Acyl-CoA); [M+H]+;, [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate, 9-{5-O-[{[{4-[(3-{[2-(tert-Butylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
| Molecular Formula | C25H44N7O16P3S |
|---|---|
| Molecular Weight | 823.18 g/mol |
| LogP | -4.4 |
| Topological Polar Surface Area | 372.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 20 |
| Exact Mass | 823.1778 |
| Heavy Atoms | 52 |
| Complexity | 1380.0 |
Chemical Identifiers
| CAS Number | 70019-70-4 |
|---|---|
| SMILES | CC(C)(C)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 | GMNUMJBULOOFKU-UHFFFAOYSA-N |
Product Overview
Butyl coenzyme A (CAS 70019-70-4), with molecular formula C25H44N7O16P3S and molecular weight 823.18 g/mol. IUPAC: [[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-[[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate.
Chemical Property Profile of Butyl coenzyme A
Property Insights of Butyl coenzyme A
The XLogP value of -4.4 indicates that Butyl coenzyme A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 372.0 Ų indicates high polarity, suggesting Butyl coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Butyl coenzyme A has 9 hydrogen bond donor(s) and 21 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Butyl coenzyme A?
The CAS number of Butyl coenzyme A is 70019-70-4.
What is the molecular formula of Butyl coenzyme A?
The molecular formula of Butyl coenzyme A is C25H44N7O16P3S.
What is the molecular weight of Butyl coenzyme A?
The molecular weight of Butyl coenzyme A is 823.18 g/mol.
Where can I buy Butyl coenzyme A?
You can request a quote for Butyl coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyl coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for Butyl coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.