ChemSpider 2D Image | 5'-O-[{[{[Bis(chlorooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine | C11H16Cl2N5O12P3

5'-O-[{[{[Bis(chlorooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine

  • Molecular FormulaC11H16Cl2N5O12P3
  • Average mass574.098 Da
  • Monoisotopic mass572.938538 Da
  • ChemSpider ID152006

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-[{[{[Bis(chlorooxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[{[{[Bis(chlorooxy)phosphoryl]méthyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine [French] [ACD/IUPAC Name]
5'-O-[{[{[Bis(chloroxy)phosphoryl]methyl}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin [German] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[bis(chlorooxy)phosphinyl]methyl]hydroxyphosphinyl]oxy]hydroxyphosphinyl]- [ACD/Index Name]
5'-Adenylic acid, monoanhydride with (dichlorophosphonomethyl)phosphonic acid
81336-74-5 [RN]
Adenosine 5'-(β,γ-dichloromethylene) triphosphate
Adenosine-5'-O-(β,γ-dichloromethane)triphosphate
Bgd-ATP
β,γ-Dichloromethane-ATP

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

Density: 2.4±0.1 g/cm3
Boiling Point: 861.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.2±3.0 kJ/mol
Flash Point: 474.9±37.1 °C
Index of Refraction: 1.812
Molar Refractivity: 103.3±0.5 cm3
#H bond acceptors: 17
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -1.70
ACD/LogD (pH 5.5): -6.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 277 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 142.3±7.0 dyne/cm
Molar Volume: 239.0±7.0 cm3

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