ChemSpider 2D Image | 5'-O-[{[{[({4-[(2-Chloroethyl)(methyl)amino]benzyl}amino)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine | C20H29ClN7O12P3

5'-O-[{[{[({4-[(2-Chloroethyl)(methyl)amino]benzyl}amino)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine

  • Molecular FormulaC20H29ClN7O12P3
  • Average mass687.858 Da
  • Monoisotopic mass687.077576 Da
  • ChemSpider ID168376

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-[{[{[({4-[(2-Chlorethyl)(methyl)amino]benzyl}amino)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosin [German] [ACD/IUPAC Name]
5'-O-[{[{[({4-[(2-Chloroethyl)(methyl)amino]benzyl}amino)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[{[{[({4-[(2-Chloroéthyl)(méthyl)amino]benzyl}amino)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[[[[4-[(2-chloroethyl)methylamino]phenyl]methyl]amino]hydroxyphosphinyl]oxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]- [ACD/Index Name]
57835-10-6 [RN]
Adenosine 5'-(trihydrogen diphosphate), monoanhydride with ((4-((2-chloroethyl)methylamino)phenyl)methyl)phosphoramidic acid
Adenosine triphosphate-γ-4-(N-2-chloroethyl-N-methylamino)benzylamidate
ATP-4-(N-2-Chloroethyl-N-methylamino)benzylamidate
ATP-Cmb
ATP-Gcmab
More...

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

Density: 2.0±0.1 g/cm3
Boiling Point: 981.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.9±3.0 kJ/mol
Flash Point: 547.6±37.1 °C
Index of Refraction: 1.757
Molar Refractivity: 143.9±0.5 cm3
#H bond acceptors: 19
#H bond donors: 8
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -2.06
ACD/LogD (pH 5.5): -8.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 304 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 104.7±7.0 dyne/cm
Molar Volume: 350.8±7.0 cm3

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