2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid

Base Information

• Chemical Name: 2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid
• CAS No.: 96156-15-9
• Molecular Formula: C11H17 N5 O9 P2
• Molecular Weight: 425.228302
• DSSTox Substance ID: DTXSID60914639
• Mol file: 96156-15-9.mol

Synonyms:5'-deoxy-5'-phosphonomethyladenosine phosphate;ppcA

Chemical Property of 2-[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl-phosphonooxyphosphinic acid

Chemical Property:

• Vapor Pressure: 6.66E-33mmHg at 25°C
• Boiling Point: 876.9°Cat760mmHg
• Flash Point: 484.2°C
• Density: 2.35g/cm³
• XLogP3: -3.5
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 6
• Exact Mass: 425.05015113
• Heavy Atom Count: 27
• Complexity: 637

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CCP(=O)(O)OP(=O)(O)O)O)O)N
• Isomeric SMILES: C1=NC(=C2C(=N1)N(C=N2)C3[C@@H]([C@@H]([C@H](O3)CCP(=O)(O)OP(=O)(O)O)O)O)N