4-香豆酰辅酶A
TL;DR: 4-香豆酰辅酶A (CAS 119785-99-8) is a chemical compound with molecular formula C30H42N7O18P3S and molecular weight 913.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-香豆酰辅酶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-(4-hydroxyphenyl)prop-2-enethioate
Also Known As: 4-coumaroyl-CoA, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid, 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-(4-hydroxyphenyl)prop-2-enethioate
| Molecular Formula | C30H42N7O18P3S |
|---|---|
| Molecular Weight | 913.15 g/mol |
| LogP | -3.9 |
| Topological Polar Surface Area | 409.0 Ų |
| Hydrogen Bond Donors | 10 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 22 |
| Exact Mass | 913.152 |
| Heavy Atoms | 59 |
| Complexity | 1620.0 |
Chemical Identifiers
| CAS Number | 119785-99-8 |
|---|---|
| SMILES | CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=C(C=C4)O)O |
| InChIKey | DMZOKBALNZWDKI-UHFFFAOYSA-N |
Product Overview
4-香豆酰辅酶A (CAS 119785-99-8), with molecular formula C30H42N7O18P3S and molecular weight 913.15 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-(4-hydroxyphenyl)prop-2-enethioate.
Chemical Property Profile of 4-香豆酰辅酶A
Property Insights of 4-香豆酰辅酶A
The XLogP value of -3.9 indicates that 4-香豆酰辅酶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 4-香豆酰辅酶A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 4-香豆酰辅酶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 4-香豆酰辅酶A?
The CAS number of 4-香豆酰辅酶A is 119785-99-8.
What is the molecular formula of 4-香豆酰辅酶A?
The molecular formula of 4-香豆酰辅酶A is C30H42N7O18P3S.
What is the molecular weight of 4-香豆酰辅酶A?
The molecular weight of 4-香豆酰辅酶A is 913.15 g/mol.
Where can I buy 4-香豆酰辅酶A?
You can request a quote for 4-香豆酰辅酶A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 4-香豆酰辅酶A?
Yes, KEHONG BIO provides custom synthesis services for 4-香豆酰辅酶A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.