ChemSpider 2D Image | 5'-O-[{[{[(Benzylamino)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine | C17H23N6O12P3

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

  • Molecular FormulaC17H23N6O12P3
  • Average mass596.319 Da
  • Monoisotopic mass596.058655 Da
  • ChemSpider ID168378

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-[{[{[(Benzylamino)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin [German] [ACD/IUPAC Name]
5'-O-[{[{[(Benzylamino)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[{[{[(Benzylamino)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy[[hydroxy[(phenylmethyl)amino]phosphinyl]oxy]phosphinyl]oxy]phosphinyl]- [ACD/Index Name]
58026-10-1 [RN]
Adenosine 5'-(trihydrogen diphosphate), monoanhydride with (phenylmethyl)phosphoramidic acid
Adenosine triphosphate γ-benzylamide
ATP γ-Benzylamide
Gba-ATP
γ-Benzylamide ATP

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

Density: 2.1±0.1 g/cm3
Boiling Point: 936.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 142.8±3.0 kJ/mol
Flash Point: 520.4±37.1 °C
Index of Refraction: 1.805
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.45
ACD/LogD (pH 5.5): -9.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 300 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 126.3±7.0 dyne/cm
Molar Volume: 283.6±7.0 cm3

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