Einecs 275-464-2

Base Information

• Chemical Name: Einecs 275-464-2
• CAS No.: 71459-55-7
• Molecular Formula: C69H61 Cl2 N9 O16 P2
• Molecular Weight: 1405.15
• European Community (EC) Number: 275-464-2
• DSSTox Substance ID: DTXSID301099302
• Nikkaji Number: J295.017K
• Mol file: 71459-55-7.mol

Synonyms:EINECS 275-464-2;71459-55-7;3'-Adenylic acid, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-P-(4-chlorophenyl)-2'-deoxycytidylyl-(3'.5')-N-benzoyl-2'-deoxy-, 4-chlorophenyl 2-cyanoethyl ester;DTXSID301099302

Chemical Property of Einecs 275-464-2

Chemical Property:

• XLogP3: 9.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 20
• Rotatable Bond Count: 28
• Exact Mass: 1403.3088563
• Heavy Atom Count: 98
• Complexity: 2790

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(CC(O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)OP(=O)(OCC7C(CC(O7)N8C=NC9=C(N=CN=C98)NC(=O)C1=CC=CC=C1)OP(=O)(OCCC#N)OC1=CC=C(C=C1)Cl)OC1=CC=C(C=C1)Cl
• Isomeric SMILES: COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OC[C@@H]4[C@H](C[C@@H](O4)N5C=CC(=NC5=O)NC(=O)C6=CC=CC=C6)OP(=O)(OC[C@@H]7[C@H](C[C@@H](O7)N8C=NC9=C(N=CN=C98)NC(=O)C1=CC=CC=C1)OP(=O)(OCCC#N)OC1=CC=C(C=C1)Cl)OC1=CC=C(C=C1)Cl

Technology Process of Einecs 275-464-2

There total 9 articles about Einecs 275-464-2 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: 80.0%

N-benzoyl-2'-deoxy-3'-adenylic acid, 4-chlorophenyl 2-cyanoethyl ester (67221-64-1) + C43H38ClN3O10P(1-) → N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-P-(4-chlorophenyl)-2'-deoxycytidylyl-(3'->5')-N-benzoyl-2'-deoxy-3'-adenylic acid, 4-chlorophenyl 2-cyanoethyl ester (71459-55-7)

Guidance literature:

With 1-mesitylsulfonyl-1H-tetrazole; In pyridine; for 0.75h; Ambient temperature;

Reference yield:

4-N-Benzoyl-2'-deoxy-5'-O-(4,4'-dimethoxytrityl)cytidine (67219-55-0) → N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-P-(4-chlorophenyl)-2'-deoxycytidylyl-(3'->5')-N-benzoyl-2'-deoxy-3'-adenylic acid, 4-chlorophenyl 2-cyanoethyl ester (71459-55-7)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine, triazole / pyridine; dioxane / 1.) 0 deg C, 1 h; 2.) room temp., 1 h

2: mesitylenesulfonyl 4-nitroimidazolide / N-methylimidazole / pyridine / 3 h / Ambient temperature

With 1,2,3-triazole; mesitylenesulfonyl 4-nitro-imidazolide; triethylamine; 1-methyl-1H-imidazole; In 1,4-dioxane; pyridine;

DOI:10.1248/cpb.30.3951

Reference yield:

4-chlorophenylphosphorodichloridate (772-79-2) → N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-P-(4-chlorophenyl)-2'-deoxycytidylyl-(3'->5')-N-benzoyl-2'-deoxy-3'-adenylic acid, 4-chlorophenyl 2-cyanoethyl ester (71459-55-7)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine, triazole / pyridine; dioxane / 1.) 0 deg C, 1 h; 2.) room temp., 1 h

2: mesitylenesulfonyl 4-nitroimidazolide / N-methylimidazole / pyridine / 3 h / Ambient temperature

With 1,2,3-triazole; mesitylenesulfonyl 4-nitro-imidazolide; triethylamine; 1-methyl-1H-imidazole; In 1,4-dioxane; pyridine;

DOI:10.1248/cpb.30.3951

upstream raw materials:

N-benzoyl-2'-deoxy-3'-adenylic acid, 4-chlorophenyl 2-cyanoethyl ester

4-chlorophenyl 5'-O-(4,4'-dimethoxytrityl)-N⁴-benzoyl-2'-deoxycytidin-3'-yl phosphate

4-N-Benzoyl-2'-deoxy-5'-O-(4,4'-dimethoxytrityl)cytidine

4-chlorophenylphosphorodichloridate

Downstream raw materials:

dbzC<*>dbzAp(ClPh,CNEt)