2-tolylacetyl-coenzyme A
TL;DR: 2-tolylacetyl-coenzyme A (CAS 1468-27-5) is a chemical compound with molecular formula C30H44N7O17P3S and molecular weight 899.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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-(2-methylphenyl)ethanethioate
Also Known As: 2-Tolylacetyl-coa, o-Tolylacetyl-coenzyme A, 2-Tolylacetyl-coenzyme A, Coenzyme A, 2-tolylacetyl-, Coenzyme A,S-(2-methylbenzeneacetate) (9CI)
| Molecular Formula | C30H44N7O17P3S |
|---|---|
| Molecular Weight | 899.17 g/mol |
| LogP | -3.7 |
| Topological Polar Surface Area | 389.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Exact Mass | 899.1727 |
| Heavy Atoms | 58 |
| Complexity | 1570.0 |
Chemical Identifiers
| CAS Number | 1468-27-5 |
|---|---|
| SMILES | CC1=CC=CC=C1CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O |
| InChIKey | CKDWRFBMURSRHQ-FUEUKBNZSA-N |
Product Overview
2-tolylacetyl-coenzyme A (CAS 1468-27-5), with molecular formula C30H44N7O17P3S and molecular weight 899.17 g/mol. IUPAC: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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-(2-methylphenyl)ethanethioate.
Chemical Property Profile of 2-tolylacetyl-coenzyme A
Property Insights of 2-tolylacetyl-coenzyme A
The XLogP value of -3.7 indicates that 2-tolylacetyl-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 2-tolylacetyl-coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-tolylacetyl-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 2-tolylacetyl-coenzyme A?
The CAS number of 2-tolylacetyl-coenzyme A is 1468-27-5.
What is the molecular formula of 2-tolylacetyl-coenzyme A?
The molecular formula of 2-tolylacetyl-coenzyme A is C30H44N7O17P3S.
What is the molecular weight of 2-tolylacetyl-coenzyme A?
The molecular weight of 2-tolylacetyl-coenzyme A is 899.17 g/mol.
Where can I buy 2-tolylacetyl-coenzyme A?
You can request a quote for 2-tolylacetyl-coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-tolylacetyl-coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for 2-tolylacetyl-coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.