ChemSpider 2D Image | [(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-(propylamino)propyl]amino}butyl dihydrogen diphosphate (non -preferred name) | C22H38N7O16P3

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-(propylamino)propyl]amino}butyl dihydrogen diphosphate (non -preferred name)

  • Molecular FormulaC22H38N7O16P3
  • Average mass749.496 Da
  • Monoisotopic mass749.158813 Da
  • ChemSpider ID35033454

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl (3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-(propylamino)propyl]amino}butyl dihydrogen diphosphate (non -preferred name) [ACD/IUPAC Name]
[(2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydro-2-furanyl]methyl-(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-{[3-oxo-3-(propylamino)propyl]amino}butyldihydrogendiphosphat (non-pr eferred name) [German] [ACD/IUPAC Name]
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-4-[[3-oxidanylidene-3-(propylamino)propyl]amino]butyl] hydrogen phosphate
Adenosine, 5'-O-[(S)-hydroxy[[(R)-hydroxy[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butoxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate) [ACD/Index Name]
Dihydrogénodiphosphate de [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tétrahydro-2-furanyl]méthyle et de (3R)-3-hydroxy-2,2-diméthyl-4-oxo-4-{[3-oxo-3-(propylamino)propyl]amino} butyle (non-preferred name) [French] [ACD/IUPAC Name]
[[(2r,3s,4r,5r)-5-(6-Aminopurin-9-Yl)-4-Oxidanyl-3-Phosphonooxy-Oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl][(3r)-2,2-Dimethyl-3-Oxidanyl-4-Oxidanylidene-4-[[3-Oxidanylidene-3-(Propylamino)propyl]amino]butyl]hydrogen Phosphate
0T1

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 154.3±0.5 cm3
#H bond acceptors: 23
#H bond donors: 10
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 3
ACD/LogP: -3.65
ACD/LogD (pH 5.5): -10.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 376 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 96.6±7.0 dyne/cm
Molar Volume: 397.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement