1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine
TL;DR: 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine (CAS 117174-35-3) is a chemical compound with molecular formula C11H13N3O5 and molecular weight 267.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S,3R,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carbonitrile
Also Known As: Thymine deriv., 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine, 2,4(1H,3H)-Pyrimidinedione, 1-(3-cyano-3-deoxy-beta-D-xylofuranosyl)-5-methyl-1-(3-C-Cyano-3-deoxy-beta-D-xylo-pentofuranosyl)thymine, 1-(3-Cyano-3-deoxy-beta-D-xylofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione, 2,4(1H,3H)-Pyrimidinedione,1-(3-cyano-3-deoxy-b-D-xylofuranosyl)-5-methyl-
| Molecular Formula | C11H13N3O5 |
|---|---|
| Molecular Weight | 267.09 g/mol |
| LogP | -1.6 |
| Topological Polar Surface Area | 123.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 267.0855 |
| Heavy Atoms | 19 |
| Complexity | 494.0 |
Chemical Identifiers
| CAS Number | 117174-35-3 |
|---|---|
| SMILES | CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@H](O2)CO)C#N)O |
| InChIKey | DWXOIPDJUIXUPY-OKJYPTKPSA-N |
Product Overview
1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine (CAS 117174-35-3), with molecular formula C11H13N3O5 and molecular weight 267.09 g/mol. IUPAC: (2S,3R,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-3-carbonitrile.
Chemical Property Profile of 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine
Property Insights of 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine
The XLogP value of -1.6 indicates that 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 123.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine. Following Lipinski's Rule of Five, 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine has 3 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-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine?
The CAS number of 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine is 117174-35-3.
What is the molecular formula of 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine?
The molecular formula of 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine is C11H13N3O5.
What is the molecular weight of 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine?
The molecular weight of 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine is 267.09 g/mol.
Where can I buy 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine?
You can request a quote for 1-(3-C-Cyano-3-deoxy-B-D-xylo-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-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine?
Yes, KEHONG BIO provides custom synthesis services for 1-(3-C-Cyano-3-deoxy-B-D-xylo-pentofuranosyl)thymine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.