4-amino-1-[(2R,3R,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

Base Information

• Chemical Name: 4-amino-1-[(2R,3R,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one
• CAS No.: 31652-78-5
• Molecular Formula: C9H12ClN3O4
• Molecular Weight: 261.66200
• DSSTox Substance ID: DTXSID90879520
• Nikkaji Number: J1.298.973C
• Wikidata: Q82861633
• Mol file: 31652-78-5.mol

Synonyms:31652-78-5;4-amino-1-[(2R,3R,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one;Cytidine, 5'-chloro-5'-deoxy-;SCHEMBL9465323;DTXSID90879520

Chemical Property of 4-amino-1-[(2R,3R,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

Chemical Property:

• Boiling Point: 521.7±60.0 °C(Predicted)
• PKA: 13.37±0.70(Predicted)
• PSA: 111.59000
• Density: 1.86±0.1 g/cm3(Predicted)
• LogP: -0.97410
• Storage Temp.: 2-8°C
• XLogP3: -1.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 261.0516336
• Heavy Atom Count: 17
• Complexity: 386

Purity/Quality:

99% ^*data from raw suppliers

5'-CHLORO-5'-DEOXYCYTIDINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(O2)CCl)O)O
• Isomeric SMILES: C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CCl)O)O

Technology Process of 4-amino-1-[(2R,3R,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one

There total 3 articles about 4-amino-1-[(2R,3R,4S,5S)-5-(chloromethyl)-3,4-dihydroxyoxolan-2-yl]pyrimidin-2-one 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%

5'-chloro-5'-deoxy-2',3'-O-sulphinylcytidine hydrochloride (69260-61-3) → 5'-chloro-5'-deoxycytidine (31652-78-5)

Guidance literature:

With Dowex 1X₄ (CO₃^(2-)); In water; for 0.25h;

Reference yield: 70.0%

CYTIDINE (65-46-3) → 5'-chloro-5'-deoxycytidine (31652-78-5)

Guidance literature:

With N,N,N,N,N,N-hexamethylphosphoric triamide; thionyl chloride;

DOI:10.1016/S0040-4039(00)88523-8

Reference yield:

→ 5'-chloro-5'-deoxycytidine (31652-78-5)

Guidance literature:

entspr. Nucleosid, SOCl2, HMPT;

DOI:10.1016/S0040-4039(01)96366-X

upstream raw materials:

5'-chloro-5'-deoxy-2',3'-O-sulphinylcytidine hydrochloride

CYTIDINE

Downstream raw materials:

4-Amino-1-(5-chloro-5-deoxy-β-D-arabinofuranosyl)pyrimidin-2-(1H)-one

4-Amino-1-{(2R,3R,4S,5S)-3,4-dihydroxy-5-[9-(4-methoxy-phenyl)-9H-xanthen-9-ylsulfanylmethyl]-tetrahydro-furan-2-yl}-1H-pyrimidin-2-one

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