1-[(2R,4S,5S)-5-(chloromethyl)-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

Base Information

• Chemical Name: 1-[(2R,4S,5S)-5-(chloromethyl)-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• CAS No.: 80214-54-6
• Molecular Formula: C16H17 Cl N3 O8 P S
• Molecular Weight: 477.813241
• DSSTox Substance ID: DTXSID401001102
• Mol file: 80214-54-6.mol

Synonyms:5'-deoxy-5'-chlorothymidine-3'-(4-nitrophenyl)phosphorothioate;5-DCTNPS

Chemical Property of 1-[(2R,4S,5S)-5-(chloromethyl)-4-[hydroxy-(4-nitrophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

Chemical Property:

• PSA: 190.76000
• LogP: 3.54660
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 477.0162504
• Heavy Atom Count: 30
• Complexity: 785

Purity/Quality:

97% ^*data from raw suppliers

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CN(C(=O)NC1=O)C2CC(C(O2)CCl)OP(=S)(O)OC3=CC=C(C=C3)[N+](=O)[O-]
• Isomeric SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CCl)OP(=S)(O)OC3=CC=C(C=C3)[N+](=O)[O-]

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