Einecs 278-853-5

Base Information

• Chemical Name: Einecs 278-853-5
• CAS No.: 78150-12-6
• Molecular Formula: C62H58 Cl2 N6 O17 P2
• Molecular Weight: 1292.03
• European Community (EC) Number: 278-853-5
• DSSTox Substance ID: DTXSID601100273
• Nikkaji Number: J319.732H
• Mol file: 78150-12-6.mol

Synonyms:78150-12-6;EINECS 278-853-5;3'-Cytidylic acid, 5'-O-(bis(4-methoxyphenyl)phenylmethyl)-P-(2-chlorophenyl)thymidylyl-(3'.5')-N-benzoyl-2'-deoxy-, 2-chlorophenyl 2-cyanoethyl ester;DTXSID601100273;3'-Cytidylic acid, 5'-O-[bis(4-methoxyphenyl)phenylmethyl]-P-(2-chlorophenyl)thymidylyl-(3'-->5')-N-benzoyl-2'-deoxy-, 2-chlorophenyl 2-cyanoethyl ester

Chemical Property of Einecs 278-853-5

Chemical Property:

• XLogP3: 8.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 18
• Rotatable Bond Count: 26
• Exact Mass: 1290.2710738
• Heavy Atom Count: 89
• Complexity: 2650

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(=O)(OCC6C(CC(O6)N7C=CC(=NC7=O)NC(=O)C8=CC=CC=C8)OP(=O)(OCCC#N)OC9=CC=CC=C9Cl)OC1=CC=CC=C1Cl
• Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)OP(=O)(OC[C@@H]6[C@H](C[C@@H](O6)N7C=CC(=NC7=O)NC(=O)C8=CC=CC=C8)OP(=O)(OCCC#N)OC9=CC=CC=C9Cl)OC1=CC=CC=C1Cl

Technology Process of Einecs 278-853-5

There total 7 articles about Einecs 278-853-5 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:

2-chlorophenyl phosphordi(1H-1-[1,2,4]triazolide) (72351-28-1) → C62H58Cl2N6O17P2 (78150-12-6)

Guidance literature:

Multi-step reaction with 3 steps

2: H₂O / pyridine

3: mesitylenesulfonyl-3-nitrotriazolide

With mesitylenesulfonyl-3-nitrotriazolide; water; In pyridine;

DOI:10.1248/cpb.34.2202

Reference yield:

[1,2,4]Triazol-1-yl-phosphonic acid (2R,3S,5R)-2-[bis-(4-methoxy-phenyl)-phenyl-methoxymethyl]-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester 2-chloro-phenyl ester (76958-58-2) → C62H58Cl2N6O17P2 (78150-12-6)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂O / pyridine

2: mesitylenesulfonyl-3-nitrotriazolide

With mesitylenesulfonyl-3-nitrotriazolide; water; In pyridine;

DOI:10.1248/cpb.34.2202

Reference yield:

5'-O-(4-4'-dimethoxytrityl)thymidine (40615-39-2) → C62H58Cl2N6O17P2 (78150-12-6)

Guidance literature:

Multi-step reaction with 3 steps

2: H₂O / pyridine

3: mesitylenesulfonyl-3-nitrotriazolide

With mesitylenesulfonyl-3-nitrotriazolide; water; In pyridine;

DOI:10.1248/cpb.34.2202

upstream raw materials:

N⁴-benzoyl-2'-deoxycytidine-3'-O-(2-chlorophenyl-2-cyanoethyl)phosphate

N-4-benzoyl-5'-O-(dimethoxytrityl)-2'-deoxycitidine 3'-(o-chlorophenyl β-cyanoethyl phosphate)

2-chlorophenyl phosphordi(1H-1-[1,2,4]triazolide)

[1,2,4]Triazol-1-yl-phosphonic acid (2R,3S,5R)-2-[bis-(4-methoxy-phenyl)-phenyl-methoxymethyl]-5-(5-methyl-2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-tetrahydro-furan-3-yl ester 2-chloro-phenyl ester

Downstream raw materials:

C₅₉H₅₅Cl₂N₅O₁₇P₂*C₆H₁₅N