3-甲基戊烯二酰辅酶A
TL;DR: 3-甲基戊烯二酰辅酶A (CAS 6247-73-0) is a chemical compound with molecular formula C27H42N7O19P3S and molecular weight 893.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-甲基戊烯二酰辅酶A
5-[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]ethylsulfanyl]-3-methyl-5-oxopent-3-enoic acid
Also Known As: 3-Methylglutaconyl-CoA, 3-Methylglutaconyl-CoA (achiral), 2,6-dimethyl-octa-2,6-dienedioic acid, 5-[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]ethylsulfanyl]-3-methyl-5-oxopent-3-enoic acid, 3-Methyl Glutaconyl CoA (mixture of regioisomers)
| Molecular Formula | C27H42N7O19P3S |
|---|---|
| Molecular Weight | 893.15 g/mol |
| LogP | -5.1 |
| Topological Polar Surface Area | 426.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 24 |
| Rotatable Bonds | 23 |
| Exact Mass | 893.1469 |
| Heavy Atoms | 57 |
| Complexity | 1620.0 |
Chemical Identifiers
| CAS Number | 6247-73-0 |
|---|---|
| SMILES | CC(=CC(=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)CC(=O)O |
| InChIKey | GXKSHRDAHFLWPN-UHFFFAOYSA-N |
Product Overview
3-甲基戊烯二酰辅酶A (CAS 6247-73-0), with molecular formula C27H42N7O19P3S and molecular weight 893.15 g/mol. IUPAC: 5-[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]ethylsulfanyl]-3-methyl-5-oxopent-3-enoic acid.
Chemical Property Profile of 3-甲基戊烯二酰辅酶A
Property Insights of 3-甲基戊烯二酰辅酶A
The XLogP value of -5.1 indicates that 3-甲基戊烯二酰辅酶A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 426.0 Ų indicates high polarity, suggesting 3-甲基戊烯二酰辅酶A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-甲基戊烯二酰辅酶A has 10 hydrogen bond donor(s) and 24 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-甲基戊烯二酰辅酶A?
The CAS number of 3-甲基戊烯二酰辅酶A is 6247-73-0.
What is the molecular formula of 3-甲基戊烯二酰辅酶A?
The molecular formula of 3-甲基戊烯二酰辅酶A is C27H42N7O19P3S.
What is the molecular weight of 3-甲基戊烯二酰辅酶A?
The molecular weight of 3-甲基戊烯二酰辅酶A is 893.15 g/mol.
Where can I buy 3-甲基戊烯二酰辅酶A?
You can request a quote for 3-甲基戊烯二酰辅酶A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-甲基戊烯二酰辅酶A?
Yes, KEHONG BIO provides custom synthesis services for 3-甲基戊烯二酰辅酶A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.