3-羟基异丁酰辅酶A
TL;DR: 3-羟基异丁酰辅酶A (CAS 33081-06-0) is a chemical compound with molecular formula C25H42N7O18P3S and molecular weight 853.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-羟基异丁酰辅酶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] 3-hydroxy-2-methylpropanethioate
Also Known As: 3-Hydroxyisobutyryl-CoA, (S)-3-Hydroxyisobutyryl-CoA, 3-hydroxy-isobutyryl-CoA, 3-Hydroxyisobutyryl coenzyme A, 3-hydroxyisobutyryl-Coenzyme A
| Molecular Formula | C25H42N7O18P3S |
|---|---|
| Molecular Weight | 853.15 g/mol |
| LogP | -5.8 |
| Topological Polar Surface Area | 409.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 22 |
| Exact Mass | 853.152 |
| Heavy Atoms | 54 |
| Complexity | 1450.0 |
Chemical Identifiers
| CAS Number | 33081-06-0 |
|---|---|
| SMILES | CC(CO)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 | WWEOGFZEFHPUAM-UHFFFAOYSA-N |
Product Overview
3-羟基异丁酰辅酶A (CAS 33081-06-0), with molecular formula C25H42N7O18P3S and molecular weight 853.15 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] 3-hydroxy-2-methylpropanethioate.
Chemical Property Profile of 3-羟基异丁酰辅酶A
Property Insights of 3-羟基异丁酰辅酶A
The XLogP value of -5.8 indicates that 3-羟基异丁酰辅酶A is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 409.0 Ų indicates high polarity, suggesting 3-羟基异丁酰辅酶A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 3-羟基异丁酰辅酶A has 10 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 3-羟基异丁酰辅酶A?
The CAS number of 3-羟基异丁酰辅酶A is 33081-06-0.
What is the molecular formula of 3-羟基异丁酰辅酶A?
The molecular formula of 3-羟基异丁酰辅酶A is C25H42N7O18P3S.
What is the molecular weight of 3-羟基异丁酰辅酶A?
The molecular weight of 3-羟基异丁酰辅酶A is 853.15 g/mol.
Where can I buy 3-羟基异丁酰辅酶A?
You can request a quote for 3-羟基异丁酰辅酶A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-羟基异丁酰辅酶A?
Yes, KEHONG BIO provides custom synthesis services for 3-羟基异丁酰辅酶A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.