ChemSpider 2D Image | [[(2s,5r)-5-[4-Azanyl-5-[2-(4-Ethynylphenyl)ethynyl]-2-Oxidanylidene-Pyrimidin-1-Yl]oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl] Phosphono Hydrogen Phosphate | C19H20N3O12P3

[[(2s,5r)-5-[4-Azanyl-5-[2-(4-Ethynylphenyl)ethynyl]-2-Oxidanylidene-Pyrimidin-1-Yl]oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl] Phosphono Hydrogen Phosphate

  • Molecular FormulaC19H20N3O12P3
  • Average mass575.296 Da
  • Monoisotopic mass575.026001 Da
  • ChemSpider ID35033437

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[[(2s,5r)-5-[4-Azanyl-5-[2-(4-Ethynylphenyl)ethynyl]-2-Oxidanylidene-Pyrimidin-1-Yl]oxolan-2-Yl]methoxy-Oxidanyl-Phosphoryl] Phosphono Hydrogen Phosphate
Triphosphoric acid, mono[[(2S,5R)-5-[4-amino-5-[2-(4-ethynylphenyl)ethynyl]-2-oxo-1(2H)-pyrimidinyl]tetrahydro-2-furanyl]methyl] ester [ACD/Index Name]
0R7

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

Density: 1.7±0.1 g/cm3
Boiling Point: 804.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 122.7±3.0 kJ/mol
Flash Point: 440.6±37.1 °C
Index of Refraction: 1.678
Molar Refractivity: 124.1±0.5 cm3
#H bond acceptors: 15
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.74
ACD/LogD (pH 5.5): -9.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 257 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 90.6±7.0 dyne/cm
Molar Volume: 329.3±7.0 cm3

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