Phosphodifluoromethylphosphonic acid-adenylate ester
TL;DR: Phosphodifluoromethylphosphonic acid-adenylate ester (CAS 81336-78-9) is a chemical compound with molecular formula C11H16F2N5O12P3 and molecular weight 541.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid
Also Known As: phosphodifluoromethylphosphonic acid-adenylate ester, J1.089.470K, 5'-Adenylic acid, anhydride with P,P'-(difluoromethylene)bis[phosphonic acid], ATF, 5 -O-[[(Difluorophosphonomethyl)phosphonyloxy]phosphonyl]adenosine
| Molecular Formula | C11H16F2N5O12P3 |
|---|---|
| Molecular Weight | 541.00 g/mol |
| LogP | -5.1 |
| Topological Polar Surface Area | 270.0 Ų |
| Hydrogen Bond Donors | 7 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 8 |
| Exact Mass | 540.9976 |
| Heavy Atoms | 33 |
| Complexity | 882.0 |
Chemical Identifiers
| CAS Number | 81336-78-9 |
|---|---|
| SMILES | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(F)(F)P(=O)(O)O)O)O)O)N |
| InChIKey | ODWAWOIUPXBZKQ-KQYNXXCUSA-N |
Product Overview
Phosphodifluoromethylphosphonic acid-adenylate ester (CAS 81336-78-9), with molecular formula C11H16F2N5O12P3 and molecular weight 541.00 g/mol. IUPAC: [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-difluoromethyl]phosphonic acid.
Chemical Property Profile of Phosphodifluoromethylphosphonic acid-adenylate ester
Property Insights of Phosphodifluoromethylphosphonic acid-adenylate ester
The XLogP value of -5.1 indicates that Phosphodifluoromethylphosphonic acid-adenylate ester is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 270.0 Ų indicates high polarity, suggesting Phosphodifluoromethylphosphonic acid-adenylate ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Phosphodifluoromethylphosphonic acid-adenylate ester has 7 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Phosphodifluoromethylphosphonic acid-adenylate ester?
The CAS number of Phosphodifluoromethylphosphonic acid-adenylate ester is 81336-78-9.
What is the molecular formula of Phosphodifluoromethylphosphonic acid-adenylate ester?
The molecular formula of Phosphodifluoromethylphosphonic acid-adenylate ester is C11H16F2N5O12P3.
What is the molecular weight of Phosphodifluoromethylphosphonic acid-adenylate ester?
The molecular weight of Phosphodifluoromethylphosphonic acid-adenylate ester is 541.00 g/mol.
Where can I buy Phosphodifluoromethylphosphonic acid-adenylate ester?
You can request a quote for Phosphodifluoromethylphosphonic acid-adenylate ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phosphodifluoromethylphosphonic acid-adenylate ester?
Yes, KEHONG BIO provides custom synthesis services for Phosphodifluoromethylphosphonic acid-adenylate ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.