1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine
TL;DR: 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine (CAS 233266-90-5) is a chemical compound with molecular formula C12H14N2O6 and molecular weight 282.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[(2R,3S,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Also Known As: 4'-C-Ethynyl-.beta.-D-arabino-thymine, 1-(4-Ethynyl-beta-D-arabinofuranosyl)thymine, J1.445.860C, 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine, 1-[(2R,3S,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
| Molecular Formula | C12H14N2O6 |
|---|---|
| Molecular Weight | 282.09 g/mol |
| LogP | -2.0 |
| Topological Polar Surface Area | 119.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 3 |
| Exact Mass | 282.08517 |
| Heavy Atoms | 20 |
| Complexity | 535.0 |
Chemical Identifiers
| CAS Number | 233266-90-5 |
|---|---|
| SMILES | CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@](O2)(CO)C#C)O)O |
| InChIKey | MFSHZNIFIVZQFD-ZOWUKKRWSA-N |
Product Overview
1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine (CAS 233266-90-5), with molecular formula C12H14N2O6 and molecular weight 282.09 g/mol. IUPAC: 1-[(2R,3S,4S,5R)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione.
Chemical Property Profile of 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine
Property Insights of 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine
The XLogP value of -2.0 indicates that 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 119.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine. Following Lipinski's Rule of Five, 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine has 4 hydrogen bond donor(s) and 6 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 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine?
The CAS number of 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine is 233266-90-5.
What is the molecular formula of 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine?
The molecular formula of 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine is C12H14N2O6.
What is the molecular weight of 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine?
The molecular weight of 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine is 282.09 g/mol.
Where can I buy 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine?
You can request a quote for 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine?
Yes, KEHONG BIO provides custom synthesis services for 1-(4-C-Ethynyl-beta-D-arabino-pentofuranosyl)thymine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.