S-(3-oxobutyl)coenzyme A
TL;DR: S-(3-oxobutyl)coenzyme A (CAS 81790-81-0) 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.
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate
Also Known As: S-(3-Oxobutyl)coa, Coenzyme A, S-(3-oxobutyl), S-(3-Oxobutyl)coenzyme A, S-(3-Oxobutyl)-CoA, Coenzyme A, S-(3-oxobutyl)-
| Molecular Formula | C25H42N7O17P3S |
|---|---|
| Molecular Weight | 837.16 g/mol |
| LogP | -5.7 |
| Topological Polar Surface Area | 389.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Exact Mass | 837.1571 |
| Heavy Atoms | 53 |
| Complexity | 1410.0 |
Chemical Identifiers
| CAS Number | 81790-81-0 |
|---|---|
| SMILES | CC(=O)CCSCCNC(=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 |
| InChIKey | CDRPUNPLIFNCAJ-DJVIHCHSSA-N |
Product Overview
S-(3-oxobutyl)coenzyme A (CAS 81790-81-0), with molecular formula C25H42N7O17P3S and molecular weight 837.16 g/mol. IUPAC: [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-(3-oxobutylsulfanyl)ethylamino]propyl]amino]butyl] hydrogen phosphate.
Chemical Property Profile of S-(3-oxobutyl)coenzyme A
Property Insights of S-(3-oxobutyl)coenzyme A
The XLogP value of -5.7 indicates that S-(3-oxobutyl)coenzyme 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 S-(3-oxobutyl)coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, S-(3-oxobutyl)coenzyme 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 S-(3-oxobutyl)coenzyme A?
The CAS number of S-(3-oxobutyl)coenzyme A is 81790-81-0.
What is the molecular formula of S-(3-oxobutyl)coenzyme A?
The molecular formula of S-(3-oxobutyl)coenzyme A is C25H42N7O17P3S.
What is the molecular weight of S-(3-oxobutyl)coenzyme A?
The molecular weight of S-(3-oxobutyl)coenzyme A is 837.16 g/mol.
Where can I buy S-(3-oxobutyl)coenzyme A?
You can request a quote for S-(3-oxobutyl)coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-(3-oxobutyl)coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for S-(3-oxobutyl)coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.