ChemSpider 2D Image | 1-{(2xi)-5-O-[{[{(2R)-2,3-Bis[(11E)-11-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-beta-D-threo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol | C48H85N3O15P2

1-{(2ξ)-5-O-[{[{(2R)-2,3-Bis[(11E)-11-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol

  • Molecular FormulaC48H85N3O15P2
  • Average mass1006.147 Da
  • Monoisotopic mass1005.545593 Da
  • ChemSpider ID59697206
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

1-{(2ξ)-5-O-[{[{(2R)-2,3-Bis[(11E)-11-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol [German] [ACD/IUPAC Name]
1-{(2ξ)-5-O-[{[{(2R)-2,3-Bis[(11E)-11-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol [ACD/IUPAC Name]
1-{(2ξ)-5-O-[{[{(2R)-2,3-Bis[(11E)-11-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-thréo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol [French] [ACD/IUPAC Name]
2-Pyrimidinol, 1-[(2ξ)-5-O-[[[[(2R)-2,3-bis[[(11E)-1-oxo-11-octadecen-1-yl]oxy]propoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-β-D-threo-pentofuranosyl]-1,4-dihydro-4-imino- [ACD/Index Name]
[({[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis(octadec-11-enoyloxy)propoxy]phosphinic acid
CDP-DG(18:1(11Z)/18:1(11Z))

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

Density: 1.2±0.1 g/cm3
Boiling Point: 974.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.0±6.0 kJ/mol
Flash Point: 543.2±37.1 °C
Index of Refraction: 1.546
Molar Refractivity: 257.0±0.5 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 12.21
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 76.44
ACD/KOC (pH 5.5): 41.10
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 74.56
ACD/KOC (pH 7.4): 40.09
Polar Surface Area: 284 Å2
Polarizability: 101.9±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 810.9±7.0 cm3

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