Ibacitabine
TL;DR: Ibacitabine (CAS 611-53-0) is a chemical compound with molecular formula C9H12IN3O4 and molecular weight 352.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
Also Known As: Ibacitabine, 5-Iodo-2'-deoxycytidine, 2'-Deoxy-5-iodocytidine, Ibacitabina, Ibacitabinum
| Molecular Formula | C9H12IN3O4 |
|---|---|
| Molecular Weight | 352.99 g/mol |
| LogP | -0.7 |
| Topological Polar Surface Area | 108.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 352.98724 |
| Heavy Atoms | 17 |
| Complexity | 398.0 |
Chemical Identifiers
| CAS Number | 611-53-0 |
|---|---|
| SMILES | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)CO)O |
| InChIKey | WEVJJMPVVFNAHZ-RRKCRQDMSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ibacitabine (CAS 611-53-0), with molecular formula C9H12IN3O4 and molecular weight 352.99 g/mol. IUPAC: 4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one.
Chemical Property Profile of Ibacitabine
Property Insights of Ibacitabine
The XLogP value of -0.7 indicates that Ibacitabine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 108.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Ibacitabine. Following Lipinski's Rule of Five, Ibacitabine has 3 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ibacitabine?
The CAS number of Ibacitabine is 611-53-0.
What is the molecular formula of Ibacitabine?
The molecular formula of Ibacitabine is C9H12IN3O4.
What is the molecular weight of Ibacitabine?
The molecular weight of Ibacitabine is 352.99 g/mol.
Where can I buy Ibacitabine?
You can request a quote for Ibacitabine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ibacitabine?
Yes, KEHONG BIO provides custom synthesis services for Ibacitabine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.