((1-(5-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl)-oxy)(phenylamino)phosphinecarboxylic acid ethyl ester oxide

Base Information

• Chemical Name: ((1-(5-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl)-oxy)(phenylamino)phosphinecarboxylic acid ethyl ester oxide
• CAS No.: 115365-40-7
• Molecular Formula: C20H25 Cl N3 O8 P
• Molecular Weight: 515.8811
• DSSTox Substance ID: DTXSID00921701
• Mol file: 115365-40-7.mol

Synonyms:115365-40-7;((1-(5-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl)-oxy)(phenylamino)phosphinecarboxylic acid ethyl ester oxide;[[1-[5-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl]-2-deoxy-Beta-D-erythro-pentofuranos-5-yl]-oxy](phenylamino)phosphinecarboxylic acid ethyl ester oxide;DTXSID00921701;1-{5-O-[Anilino(2-ethoxy-2-oxoethyl)phosphoryl]-2-deoxypentofuranosyl}-5-(2-chloroethyl)-4-hydroxypyrimidin-2(1H)-one;ethyl 2-[anilino-[[(2R,3S,5R)-5-[5-(2-chloroethyl)-2,4-dioxo-pyrimidin-1-yl]-3-hydroxy-tetrahydrofuran-2-yl]methoxy]phosphoryl]acetate

Chemical Property of ((1-(5-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl)-oxy)(phenylamino)phosphinecarboxylic acid ethyl ester oxide

Chemical Property:

• XLogP3: 1.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 12
• Exact Mass: 515.1224295
• Heavy Atom Count: 34
• Complexity: 835

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)CP(=O)(NC1=CC=CC=C1)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)CCCl)O
• Isomeric SMILES: CCOC(=O)CP(=O)(NC1=CC=CC=C1)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)CCCl)O

Technology Process of ((1-(5-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl)-oxy)(phenylamino)phosphinecarboxylic acid ethyl ester oxide

There total 1 articles about ((1-(5-(2-Chloroethyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-2-deoxy-beta-D-erythro-pentofuranos-5-yl)-oxy)(phenylamino)phosphinecarboxylic acid ethyl ester oxide which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 30.0%

5-(2-chloroethyl)-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1H,3H-pyrimidine-2,4-dione (90301-59-0) + anilinium <(ethoxycarbonyl)methyl>phosphonate (67472-32-6) → <5-(2-chloroethyl)-2'-deoxyuridin-5'-yl>(phenylamino)phosphinecarboxylic acid ethyl ester oxide (115365-40-7)

Guidance literature:

With dicyclohexyl-carbodiimide; In pyridine; N,N-dimethyl-formamide; for 24h; Ambient temperature;

DOI:10.1021/jm00117a026

upstream raw materials:

5-(2-chloroethyl)-1-(2-deoxy-β-D-erythro-pentofuranosyl)-1H,3H-pyrimidine-2,4-dione

anilinium <(ethoxycarbonyl)methyl>phosphonate

Refernces