2-Methylacetoacetyl-coa
TL;DR: 2-Methylacetoacetyl-coa (CAS 6712-01-2) is a chemical compound with molecular formula C26H42N7O18P3S and molecular weight 865.15 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-methyl-3-oxobutanethioate
Also Known As: 2-Methylacetoacetyl-coa, 2-Methylacetoacetyl Coa, 2-Methylacetoacetyl-coenzyme A, 2-methyl-3-acetoacetyl-CoA, 2-methyl-3-acetoacetyl-coenzyme A
| Molecular Formula | C26H42N7O18P3S |
|---|---|
| Molecular Weight | 865.15 g/mol |
| LogP | -5.2 |
| Topological Polar Surface Area | 406.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 22 |
| Exact Mass | 865.152 |
| Heavy Atoms | 55 |
| Complexity | 1530.0 |
Chemical Identifiers
| CAS Number | 6712-01-2 |
|---|---|
| SMILES | CC(C(=O)C)C(=O)SCCNC(=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 | NHNODHRSCRALBF-NQNBQJKNSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methylacetoacetyl-coa (CAS 6712-01-2), with molecular formula C26H42N7O18P3S and molecular weight 865.15 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-methyl-3-oxobutanethioate.
Chemical Property Profile of 2-Methylacetoacetyl-coa
Property Insights of 2-Methylacetoacetyl-coa
The XLogP value of -5.2 indicates that 2-Methylacetoacetyl-coa is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 406.0 Ų indicates high polarity, suggesting 2-Methylacetoacetyl-coa may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-Methylacetoacetyl-coa has 9 hydrogen bond donor(s) and 23 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Methylacetoacetyl-coa?
The CAS number of 2-Methylacetoacetyl-coa is 6712-01-2.
What is the molecular formula of 2-Methylacetoacetyl-coa?
The molecular formula of 2-Methylacetoacetyl-coa is C26H42N7O18P3S.
What is the molecular weight of 2-Methylacetoacetyl-coa?
The molecular weight of 2-Methylacetoacetyl-coa is 865.15 g/mol.
Where can I buy 2-Methylacetoacetyl-coa?
You can request a quote for 2-Methylacetoacetyl-coa directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylacetoacetyl-coa?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylacetoacetyl-coa and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.