12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A
TL;DR: 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A (CAS 125108-87-4) is a chemical compound with molecular formula C40H61IN11O19P3S and molecular weight 1249.21 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] 12-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]dodecanethioate
Also Known As: Ifa-coa, Coenzyme A, ifa-, 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A, Coenzyme A, S-(12-((4-azido-2-hydroxy-5-(iodo-125I)benzoyl)amino)dodecanoate), 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] 12-[(4-azido-2-hydroxy-5-(125I)iodanylbenzoyl)amino]dodecanethioate
| Molecular Formula | C40H61IN11O19P3S |
|---|---|
| Molecular Weight | 1249.21 g/mol |
| LogP | 4.2477 |
| Topological Polar Surface Area | 461.72 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 21 |
| Rotatable Bonds | 33 |
| Exact Mass | 1249.2125 |
| Heavy Atoms | 75 |
| Complexity | 2645.981 |
Chemical Identifiers
| CAS Number | 125108-87-4 |
|---|---|
| SMILES | CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCNC(=O)C4=CC(=C(C=C4O)N=[N+]=[N-])[125I])O |
Product Overview
12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A (CAS 125108-87-4), with molecular formula C40H61IN11O19P3S and molecular weight 1249.21 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] 12-[(4-azido-2-hydroxy-5-(125I)iodobenzoyl)amino]dodecanethioate.
Chemical Property Profile of 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A
Property Insights of 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A
The XLogP value of 4.2477 indicates that 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 461.72 Ų indicates high polarity, suggesting 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A has 11 hydrogen bond donor(s) and 21 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A?
The CAS number of 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A is 125108-87-4.
What is the molecular formula of 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A?
The molecular formula of 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A is C40H61IN11O19P3S.
What is the molecular weight of 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A?
The molecular weight of 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A is 1249.21 g/mol.
Where can I buy 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A?
You can request a quote for 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A?
Yes, KEHONG BIO provides custom synthesis services for 12-((4-Azido-5-iodo-2-hydroxybenzoyl)amino)dodecanoate-coenzyme A and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.