α-甲基乙酰乙酰辅酶A
TL;DR: α-甲基乙酰乙酰辅酶A (CAS 7135-08-2) 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.
α-甲基乙酰乙酰辅酶A
S-[2-[3-[[4-[[[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: alphamethylacetoacetyl CoA, 2-Methylacetoacetyl-coenzyme A, 9h-purin-6-amine, 9-[5-o-[hydroxy[[hydroxy[3-hydroxy-2,2-dimethyl-4-[[3-[[2-[(2-methyl-1,3-dioxobutyl)thio]ethyl]amino]-3-oxopropyl]amino]-4-oxobutoxy]phosphinyl]oxy]phosphinyl]-3-o-phosphonopentofuranosyl]-, S-(2-(3-((4-(((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, S-[2-[3-[[4-[[[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
| 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 | 7135-08-2 |
|---|---|
| SMILES | CC(C(=O)C)C(=O)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 | NHNODHRSCRALBF-UHFFFAOYSA-N |
Product Overview
α-甲基乙酰乙酰辅酶A (CAS 7135-08-2), with molecular formula C26H42N7O18P3S and molecular weight 865.15 g/mol. IUPAC: S-[2-[3-[[4-[[[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 α-甲基乙酰乙酰辅酶A
Property Insights of α-甲基乙酰乙酰辅酶A
The XLogP value of -5.2 indicates that α-甲基乙酰乙酰辅酶A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 406.0 Ų indicates high polarity, suggesting α-甲基乙酰乙酰辅酶A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, α-甲基乙酰乙酰辅酶A 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 α-甲基乙酰乙酰辅酶A?
The CAS number of α-甲基乙酰乙酰辅酶A is 7135-08-2.
What is the molecular formula of α-甲基乙酰乙酰辅酶A?
The molecular formula of α-甲基乙酰乙酰辅酶A is C26H42N7O18P3S.
What is the molecular weight of α-甲基乙酰乙酰辅酶A?
The molecular weight of α-甲基乙酰乙酰辅酶A is 865.15 g/mol.
Where can I buy α-甲基乙酰乙酰辅酶A?
You can request a quote for α-甲基乙酰乙酰辅酶A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for α-甲基乙酰乙酰辅酶A?
Yes, KEHONG BIO provides custom synthesis services for α-甲基乙酰乙酰辅酶A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.