(E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one
TL;DR: (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one (CAS 111160-31-7) is a chemical compound with molecular formula C13H14BrN5O4 and molecular weight 383.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
Also Known As: (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one, (E)-5-(2-Bromovinyl)-1-(2-deoxy-.beta.-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one, 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one, 5-[(E)-2-bromovinyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
| Molecular Formula | C13H14BrN5O4 |
|---|---|
| Molecular Weight | 383.02 g/mol |
| LogP | -0.1697 |
| Topological Polar Surface Area | 115.29 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 4 |
| Exact Mass | 383.02292 |
| Heavy Atoms | 23 |
| Complexity | 760.2205 |
Chemical Identifiers
| CAS Number | 111160-31-7 |
|---|---|
| SMILES | C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N3C=NC=N3)/C=C/Br)CO)O |
Product Overview
(E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one (CAS 111160-31-7), with molecular formula C13H14BrN5O4 and molecular weight 383.02 g/mol. IUPAC: 5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one.
Chemical Property Profile of (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one
Property Insights of (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one
The XLogP value of -0.1697 indicates that (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 115.29 Ų falls within the moderate polarity range, balancing permeability and solubility for (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one. Following Lipinski's Rule of Five, (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one has 2 hydrogen bond donor(s) and 7 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 (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one?
The CAS number of (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one is 111160-31-7.
What is the molecular formula of (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one?
The molecular formula of (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one is C13H14BrN5O4.
What is the molecular weight of (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one?
The molecular weight of (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one is 383.02 g/mol.
Where can I buy (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one?
You can request a quote for (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-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 (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one?
Yes, KEHONG BIO provides custom synthesis services for (E)-5-(2-Bromovinyl)-1-(2-deoxy-beta-D-erythro-pentofuranosyl)-4-(1,2,4-triazol-1-yl)pyrimidine-2(1H)-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.