3'-Isocyano-3'-deoxythymidine
TL;DR: 3'-Isocyano-3'-deoxythymidine (CAS 123533-12-0) is a chemical compound with molecular formula C11H13N3O4 and molecular weight 251.0906 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-isocyanooxolan-2-yl]-5-methylpyrimidine-2,4-dione
Also Known As: 3'-Isocyano-3'-deoxythymidine, 3'-Isocyano-dT, 3'-Isocyano-ddThd, 3'-deoxy-3'-isocyanothymidine, Thymidine, 3'-isocyano-
Technical Specifications
| Molecular Formula | C11H13N3O4 |
| Molecular Weight | 251.0906 g/mol |
| XLogP | -1.2 |
| Topological Polar Surface Area (TPSA) | 83.2 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 2 |
| Exact Mass | 251.0906 Da |
| Heavy Atoms | 18 |
| Complexity | 464.0 |
| SMILES | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)[N+]#[C-] |
| InChIKey | NQXZOJJOKDQOHV-DJLDLDEBSA-N |
Chemical Property Profile of 3'-Isocyano-3'-deoxythymidine
Property Insights of 3'-Isocyano-3'-deoxythymidine
The XLogP value of -1.2 indicates that 3'-Isocyano-3'-deoxythymidine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 83.2 Ų falls within the moderate polarity range, balancing permeability and solubility for 3'-Isocyano-3'-deoxythymidine. Following Lipinski's Rule of Five, 3'-Isocyano-3'-deoxythymidine has 2 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of 3'-Isocyano-3'-deoxythymidine?
The CAS number of 3'-Isocyano-3'-deoxythymidine is 123533-12-0.
What is the molecular formula of 3'-Isocyano-3'-deoxythymidine?
The molecular formula of 3'-Isocyano-3'-deoxythymidine is C11H13N3O4.
What is the molecular weight of 3'-Isocyano-3'-deoxythymidine?
The molecular weight of 3'-Isocyano-3'-deoxythymidine is 251.0906 g/mol.
Where can I buy 3'-Isocyano-3'-deoxythymidine?
You can request a quote for 3'-Isocyano-3'-deoxythymidine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 3'-Isocyano-3'-deoxythymidine?
Yes, CoreyChem provides custom synthesis services for 3'-Isocyano-3'-deoxythymidine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.