3-Tolylacetyl-coenzyme A
TL;DR: 3-Tolylacetyl-coenzyme A (CAS 1249008-71-6) is a chemical compound with molecular formula C30H44N7O17P3S and molecular weight 899.1727 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
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-(3-methylphenyl)ethanethioate
Also Known As: 3-Tolylacetyl-coa, 3-Tolylacetyl-coenzyme A, m-Tolylacetyl-coenzyme A, Coenzyme A, 3-tolylacetyl-, Coenzyme A, S-(3-methylbenzeneacetate)
Technical Specifications
| Molecular Formula | C30H44N7O17P3S |
| Molecular Weight | 899.1727 g/mol |
| XLogP | -3.7 |
| Topological Polar Surface Area (TPSA) | 389.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 22 |
| Rotatable Bonds | 22 |
| Exact Mass | 899.1727 Da |
| Heavy Atoms | 58 |
| Complexity | 1570.0 |
| SMILES | CC1=CC(=CC=C1)CC(=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 | NKSKBWZEZMJLSI-FUEUKBNZSA-N |
Chemical Property Profile of 3-Tolylacetyl-coenzyme A
Property Insights of 3-Tolylacetyl-coenzyme A
The XLogP value of -3.7 indicates that 3-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 3-Tolylacetyl-coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-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
What is the CAS number of 3-Tolylacetyl-coenzyme A?
The CAS number of 3-Tolylacetyl-coenzyme A is 1249008-71-6.
What is the molecular formula of 3-Tolylacetyl-coenzyme A?
The molecular formula of 3-Tolylacetyl-coenzyme A is C30H44N7O17P3S.
What is the molecular weight of 3-Tolylacetyl-coenzyme A?
The molecular weight of 3-Tolylacetyl-coenzyme A is 899.1727 g/mol.
Where can I buy 3-Tolylacetyl-coenzyme A?
You can request a quote for 3-Tolylacetyl-coenzyme A directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3-Tolylacetyl-coenzyme A?
Yes, CoreyChem provides custom synthesis services for 3-Tolylacetyl-coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.