3'-O-(5-Fluoro-2,4-dinitrophenyl)ATP ether

Base Information

• Chemical Name: 3'-O-(5-Fluoro-2,4-dinitrophenyl)ATP ether
• CAS No.: 117414-71-8
• Molecular Formula: C16H17 F N7 O17 P3
• Molecular Weight: 691.26
• DSSTox Substance ID: DTXSID50151778
• Nikkaji Number: J1.055.606F
• Wikidata: Q83018326
• Mol file: 117414-71-8.mol

Synonyms:3'(O)-(5-fluoro-2,4-dinitrophenyl)adenosine triphosphate ether;3'-O-(5-fluoro-2,4-dinitrophenyl)ATP ether;FDNP-ATPe

Chemical Property of 3'-O-(5-Fluoro-2,4-dinitrophenyl)ATP ether

Chemical Property:

• Boiling Point: 1071.6°Cat760mmHg
• PKA: 0.97±0.50(Predicted)
• Flash Point: 601.9°C
• PSA: 389.20000
• Density: 2.44g/cm³
• LogP: 2.04080
• XLogP3: -3.6
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 22
• Rotatable Bond Count: 10
• Exact Mass: 690.98778125
• Heavy Atom Count: 44
• Complexity: 1220

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=C(C(=CC(=C1[N+](=O)[O-])F)OC2C(OC(C2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-]
• Isomeric SMILES: C1=C(C(=CC(=C1[N+](=O)[O-])F)O[C@@H]2[C@H](O[C@H]([C@@H]2O)N3C=NC4=C(N=CN=C43)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[N+](=O)[O-]