1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one
TL;DR: 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one (CAS 111160-27-1) is a chemical compound with molecular formula C17H18BrN5O6 and molecular weight 467.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(2R,3S,5R)-3-acetyloxy-5-[5-[(E)-2-bromoethenyl]-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
Also Known As: 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one, [(2R,3S,5R)-3-acetoxy-5-[5-[(E)-2-bromovinyl]-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]tetrahydrofuran-2-yl]methyl acetate, [(2R,3S,5R)-3-acetyloxy-5-[5-[(E)-2-bromoethenyl]-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate, 1-(3,5-Di-O-acetyl-2-deoxy-.beta.-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one
| Molecular Formula | C17H18BrN5O6 |
|---|---|
| Molecular Weight | 467.04 g/mol |
| LogP | 0.9719 |
| Topological Polar Surface Area | 127.43 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 6 |
| Exact Mass | 467.04404 |
| Heavy Atoms | 29 |
| Complexity | 973.18823 |
Chemical Identifiers
| CAS Number | 111160-27-1 |
|---|---|
| SMILES | CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=NC2=O)N3C=NC=N3)/C=C/Br)OC(=O)C |
Product Overview
1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one (CAS 111160-27-1), with molecular formula C17H18BrN5O6 and molecular weight 467.04 g/mol. IUPAC: [(2R,3S,5R)-3-acetyloxy-5-[5-[(E)-2-bromoethenyl]-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl acetate.
Chemical Property Profile of 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one
Property Insights of 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one
The XLogP value of 0.9719 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one. The TPSA of 127.43 Ų falls within the moderate polarity range, balancing permeability and solubility for 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one. Following Lipinski's Rule of Five, 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one has 0 hydrogen bond donor(s) and 9 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-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one?
The CAS number of 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one is 111160-27-1.
What is the molecular formula of 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one?
The molecular formula of 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one is C17H18BrN5O6.
What is the molecular weight of 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one?
The molecular weight of 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one is 467.04 g/mol.
Where can I buy 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one?
You can request a quote for 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one?
Yes, KEHONG BIO provides custom synthesis services for 1-(3,5-Di-O-acetyl-2-deoxy-beta-D-erythro-pentofuranosyl)-(E)-5-(2-bromovinyl)-4-(1,2,4-triazol-1-yl)pyrimidin-2(1H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.