ChemSpider 2D Image | 5'-O-[{[{[Anilino(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine | C16H21N6O12P3

5'-O-[{[{[Anilino(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine

  • Molecular FormulaC16H21N6O12P3
  • Average mass582.292 Da
  • Monoisotopic mass582.043030 Da
  • ChemSpider ID168253

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-[{[{[Anilino(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin [German] [ACD/IUPAC Name]
5'-O-[{[{[Anilino(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[{[{[Anilino(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[[hydroxy(phenylamino)phosphinyl]oxy]phosphinyl]oxy]phosphinyl]- [ACD/Index Name]
52830-41-8 [RN]
Adenosine 5'-(trihydrogen diphosphate), monoanhydride with phenylphosphoramidic acid
Adenosine triphosphate γ-anilide
ATP γ-Anilide
Gan-ATP
γ-Anilide ATP

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

Density: 2.2±0.1 g/cm3
Boiling Point: 923.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.8±3.0 kJ/mol
Flash Point: 512.5±37.1 °C
Index of Refraction: 1.826
Molar Refractivity: 117.1±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -9.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 300 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 135.1±7.0 dyne/cm
Molar Volume: 267.5±7.0 cm3

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