5'-Deoxy-5'-((monofluoromethyl)thio)adenosine

Base Information

• Chemical Name: 5'-Deoxy-5'-((monofluoromethyl)thio)adenosine
• CAS No.: 118560-47-7
• Molecular Formula: C11H14 F N5 O3 S
• Molecular Weight: 315.328
• DSSTox Substance ID: DTXSID30152167
• Nikkaji Number: J548.330A
• Wikidata: Q83018773
• Mol file: 118560-47-7.mol

Synonyms:5'-deoxy-5'-((monofluoromethyl)thio)adenosine;5'-DMFTA

Chemical Property of 5'-Deoxy-5'-((monofluoromethyl)thio)adenosine

Chemical Property:

• Boiling Point: 659.2°Cat760mmHg
• Flash Point: 352.5°C
• PSA: 144.61000
• Density: 1.91g/cm³
• LogP: 0.26910
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 315.08013866
• Heavy Atom Count: 21
• Complexity: 371

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCF)O)O)N
• Isomeric SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCF)O)O)N

Technology Process of 5'-Deoxy-5'-((monofluoromethyl)thio)adenosine

There total 1 articles about 5'-Deoxy-5'-((monofluoromethyl)thio)adenosine 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',3'-Di-O-acetyl-5'-deoxy-5'-(methylthio)adenosine sulfoxide (119771-16-3) → 5'-Deoxy-5'-methylthioadenosine (2457-80-9) + 5'-Deoxy-5'-<(monofluoromethyl)thio>adenosine (118560-47-7) + 5'-Deoxy-5'-fluoro-5'-(methylthio)adenosine (119771-21-0)

Guidance literature:

With dimethylaminosulphur trifluoride; ammonia; Yield given. Multistep reaction. Yields of byproduct given; 1) CHCl₃, 55 deg C, 2.5-3 h, 2) MeOH, r.t., 2.5 h;

DOI:10.1021/jm00125a012

upstream raw materials:

2',3'-Di-O-acetyl-5'-deoxy-5'-(methylthio)adenosine sulfoxide