ChemSpider 2D Image | Isopropyl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)-2-propanyl]oxy}methyl)(phenoxy)phosphoryl]alaninate | C21H29N6O5P

Isopropyl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)-2-propanyl]oxy}methyl)(phenoxy)phosphoryl]alaninate

  • Molecular FormulaC21H29N6O5P
  • Average mass476.466 Da
  • Monoisotopic mass476.193695 Da
  • ChemSpider ID57471161

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

Alanine, N-[(S)-[(1S)-[(1R)-2-(6-amino-9H-purin-9-yl)-1-methylethoxy]methyl]phenoxyphosphinyl]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)-2-propanyl]oxy}methyl)(phenoxy)phosphoryl]alaninate [ACD/IUPAC Name]
Isopropyl-N-[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)-2-propanyl]oxy}methyl)(phenoxy)phosphoryl]alaninat [German] [ACD/IUPAC Name]
N-[(S)-({[(2R)-1-(6-Amino-9H-purin-9-yl)-2-propanyl]oxy}méthyl)(phénoxy)phosphoryl]alaninate d'isopropyle [French] [ACD/IUPAC Name]
(S)-Isopropyl 2-(((S)-((((R)-1-(6-amino-9H-purin-9-yl)propan-2-yl)oxy)methyl)(phenoxy)phosphoryl)amino)propanoate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 640.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 341.1±34.3 °C
Index of Refraction: 1.630
Molar Refractivity: 121.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 27.46
ACD/KOC (pH 5.5): 364.28
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.74
ACD/KOC (pH 7.4): 394.55
Polar Surface Area: 153 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 55.1±7.0 dyne/cm
Molar Volume: 342.2±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement