ChemSpider 2D Image | 5'-O-[{[({4-[(2-Chloroethyl)(methyl)amino]benzyl}amino)(hydroxy)phosphoryl]oxy}(phosphonooxy)phosphoryl]-2'-deoxyadenosine | C20H29ClN7O11P3

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

  • Molecular FormulaC20H29ClN7O11P3
  • Average mass671.859 Da
  • Monoisotopic mass671.082642 Da
  • ChemSpider ID169768

  • defined stereocentres - 3 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}(phosphonooxy)phosphoryl]-2'-desoxyadenosin [German] [ACD/IUPAC Name]
5'-O-[{[({4-[(2-Chloroethyl)(methyl)amino]benzyl}amino)(hydroxy)phosphoryl]oxy}(phosphonooxy)phosphoryl]-2'-deoxyadenosine [ACD/IUPAC Name]
5'-O-[{[({4-[(2-Chloroéthyl)(méthyl)amino]benzyl}amino)(hydroxy)phosphoryl]oxy}(phosphonooxy)phosphoryl]-2'-désoxyadénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[[4-[(2-chloroethyl)methylamino]phenyl]methyl]amino]hydroxyphosphinyl]oxy](phosphonooxy)phosphinyl]-2'-deoxy- [ACD/Index Name]
4-(N-2-Chloroethyl-N-methylamino)benzyl-γ-amide datp
75795-00-5 [RN]
Adenosine 5'-(trihydrogen diphosphate), 2'-deoxy-, monoanhydride with ((4-((2-chloroethyl)methylamino)phenyl)methyl)phosphoramidic acid
Cemabga-datp
Datp γ-4-(N-2-chloroethyl-N-methylamino)benzylamidate

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

Density: 1.9±0.1 g/cm3
Boiling Point: 953.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.4±3.0 kJ/mol
Flash Point: 530.6±37.1 °C
Index of Refraction: 1.743
Molar Refractivity: 143.1±0.5 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: -2.81
ACD/LogD (pH 5.5): -7.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 283 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 99.4±7.0 dyne/cm
Molar Volume: 353.6±7.0 cm3

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