ChemSpider 2D Image | 5'-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-2'-O-[2-(methylamino)benzoyl]adenosine | C18H24N7O13P3

5'-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-2'-O-[2-(methylamino)benzoyl]adenosine

  • Molecular FormulaC18H24N7O13P3
  • Average mass639.344 Da
  • Monoisotopic mass639.064514 Da
  • ChemSpider ID23310307

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-2'-O-[2-(methylamino)benzoyl]adenosin [German] [ACD/IUPAC Name]
5'-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-2'-O-[2-(methylamino)benzoyl]adenosine [ACD/IUPAC Name]
5'-O-(Hydroxy{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl)-2'-O-[2-(méthylamino)benzoyl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[hydroxy[[hydroxy(phosphonoamino)phosphinyl]oxy]phosphinyl]-, 2'-[2-(methylamino)benzoate] [ACD/Index Name]
({[({[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-{[2-(methylamino)phenyl]carbonyloxy}oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}amino)phosphonic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL400551/

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

Density: 2.1±0.1 g/cm3
Boiling Point: 999.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.7±3.0 kJ/mol
Flash Point: 558.0±37.1 °C
Index of Refraction: 1.813
Molar Refractivity: 130.1±0.5 cm3
#H bond acceptors: 20
#H bond donors: 9
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -2.31
ACD/LogD (pH 5.5): -9.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 329 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 126.0±7.0 dyne/cm
Molar Volume: 300.6±7.0 cm3

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