ChemSpider 2D Image | 5'-O-[(S)-Hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine | C16H25N5O13P2

5'-O-[(S)-Hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine

  • Molecular FormulaC16H25N5O13P2
  • Average mass557.343 Da
  • Monoisotopic mass557.092407 Da
  • ChemSpider ID35034227
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

5'-O-[(S)-Hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosin [German] [ACD/IUPAC Name]
5'-O-[(S)-Hydroxy{[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adenosine [ACD/IUPAC Name]
5'-O-[(S)-Hydroxy{[(2R)-2-hydroxy-3,3-diméthyl-4-(phosphonooxy)butanoyl]oxy}phosphoryl]adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[(S)-hydroxy[(2R)-2-hydroxy-3,3-dimethyl-1-oxo-4-(phosphonooxy)butoxy]phosphinyl]- [ACD/Index Name]
PTJ

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point: 938.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 143.0±3.0 kJ/mol
Flash Point: 521.1±37.1 °C
Index of Refraction: 1.750
Molar Refractivity: 110.8±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.47
ACD/LogD (pH 5.5): -7.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 299 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 109.9±7.0 dyne/cm
Molar Volume: 271.9±7.0 cm3

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