2'-C-ethynyladenosine

Base Information

• Chemical Name: 2'-C-ethynyladenosine
• CAS No.: 640725-76-4
• Molecular Formula: C12H13N5O4
• Molecular Weight: 291.266
• DSSTox Substance ID: DTXSID701314689
• ChEMBL ID: CHEMBL1631698
• Mol file: 640725-76-4.mol

Synonyms:2'-C-ethynyladenosine;640725-76-4;2'-ethynyladenosine;SCHEMBL9395400;CHEMBL1631698;DTXSID701314689;AMY30703;(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Chemical Property of 2'-C-ethynyladenosine

Chemical Property:

• Boiling Point: 654.1±65.0 °C(Predicted)
• PKA: 11.15±0.70(Predicted)
• PSA: 139.54000
• Density: 1.76±0.1 g/cm3(Predicted)
• LogP: -1.39540
• XLogP3: -1.6
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 291.09675391
• Heavy Atom Count: 21
• Complexity: 456

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C#CC1(C(C(OC1N2C=NC3=C(N=CN=C32)N)CO)O)O
• Isomeric SMILES: C#C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O)O

Technology Process of 2'-C-ethynyladenosine

There total 1 articles about 2'-C-ethynyladenosine 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: 74.0%

(2R,3R,4R,5R)-5-((benzoyloxy)methyl)-2-(6-chloro-9H-purin-9-yl)-3-ethynyltetrahydrofuran-3,4-diyl dibenzoate → (2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (640725-76-4)

Guidance literature:

With ammonia; In 1,4-dioxane; at 110 ℃; for 12h; Sealed tube;

Reference yield: 41.0%

(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (640725-76-4) + mono-4-methoxytrityl chloride (14470-28-1) → (2R,3R,4R,5R)-3-ethynyl-5-(hydroxymethyl)-2-(6-(((4-methoxyphenyl)diphenylmethyl)amino)-9H-purin-9-yl)tetrahydrofuran-3,4-diol

Guidance literature:

(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol; With pyridine; chloro-trimethyl-silane; at 20 ℃; for 8h;

mono-4-methoxytrityl chloride; With dmap; at 40 ℃; for 24h;

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 2h;

Reference yield:

(2R,3R,4R,5R)-2-(6-amino-9H-purin-9-yl)-3-ethynyl-5-(hydroxymethyl)tetrahydrofuran-3,4-diol (640725-76-4) → C43H39N5O7

Guidance literature:

Multi-step reaction with 7 steps

1.1: toluene-4-sulfonic acid / N,N-dimethyl-formamide; acetone / 12 h / 60 - 70 °C

2.1: pyridine / 12 h / 20 °C

3.1: pyridine / 12 h / 30 - 40 °C

4.1: tetrabutyl ammonium fluoride / tetrahydrofuran / 4 h / 20 °C

5.1: dimethyl sulfoxide; pyridinium trifluroacetate; dicyclohexyl-carbodiimide / 0 - 20 °C

6.1: sodium hydroxide / water; 1,4-dioxane / 20 °C

6.2: 0.5 h

7.1: pyridine / dichloromethane / 12 h / 0 - 10 °C

With pyridine; tetrabutyl ammonium fluoride; pyridinium trifluroacetate; toluene-4-sulfonic acid; dimethyl sulfoxide; dicyclohexyl-carbodiimide; sodium hydroxide; In tetrahydrofuran; 1,4-dioxane; dichloromethane; water; N,N-dimethyl-formamide; acetone;

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