ChemSpider 2D Image | phosphodifluoromethylphosphonic acid-adenylate ester | C11H16F2N5O12P3

phosphodifluoromethylphosphonic acid-adenylate ester

  • Molecular FormulaC11H16F2N5O12P3
  • Average mass541.189 Da
  • Monoisotopic mass540.997620 Da
  • ChemSpider ID392535

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5'-O-[({[Difluor(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosin [German] [ACD/IUPAC Name]
5'-O-[({[Difluoro(phosphono)methyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[({[Difluoro(phosphono)méthyl](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[(difluorophosphonomethyl)hydroxyphosphinyl]oxy]hydroxyphosphinyl]- [ACD/Index Name]
phosphodifluoromethylphosphonic acid-adenylate ester
81336-78-9 [RN]
ATF

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 2.5±0.1 g/cm3
Boiling Point: 913.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.1±3.0 kJ/mol
Flash Point: 506.1±37.1 °C
Index of Refraction: 1.827
Molar Refractivity: 93.3±0.5 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -2.88
ACD/LogD (pH 5.5): -9.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 299 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 158.3±7.0 dyne/cm
Molar Volume: 213.1±7.0 cm3

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