ChemSpider 2D Image | 1-{(2xi)-5-O-[Hydroxy({hydroxy[(2R)-3-[(9E)-9-octadecenoyloxy]-2-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-beta-D-threo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol | C46H83N3O15P2

1-{(2ξ)-5-O-[Hydroxy({hydroxy[(2R)-3-[(9E)-9-octadecenoyloxy]-2-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-β-D-threo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol

  • Molecular FormulaC46H83N3O15P2
  • Average mass980.110 Da
  • Monoisotopic mass979.529968 Da
  • ChemSpider ID59697213

  • 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-[Hydroxy({hydroxy[(2R)-3-[(9E)-9-octadecenoyloxy]-2-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-β-D-threo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol [German] [ACD/IUPAC Name]
1-{(2ξ)-5-O-[Hydroxy({hydroxy[(2R)-3-[(9E)-9-octadecenoyloxy]-2-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-β-D-threo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol [ACD/IUPAC Name]
1-{(2ξ)-5-O-[Hydroxy({hydroxy[(2R)-3-[(9E)-9-octadecenoyloxy]-2-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-β-D-thréo-pentofuranosyl}-4-imino-1,4-dihydro-2-pyrimidinol [French] [ACD/IUPAC Name]
2-Pyrimidinol, 1,4-dihydro-1-[(2ξ)-5-O-[hydroxy[[hydroxy[(2R)-2-[(1-oxohexadecyl)oxy]-3-[[(9E)-1-oxo-9-octadecen-1-yl]oxy]propoxy]phosphinyl]oxy]phosphinyl]-β-D-threo-pentofuranosyl]-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-(hexadecanoyloxy)-3-(octadec-9-enoyloxy)propoxy]phosphinic acid
CDP-DG(18:1(9Z)/16:0)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 960.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.6±6.0 kJ/mol
Flash Point: 534.8±37.1 °C
Index of Refraction: 1.549
Molar Refractivity: 247.7±0.5 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 11.67
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 420.65
ACD/KOC (pH 5.5): 139.31
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 410.31
ACD/KOC (pH 7.4): 135.88
Polar Surface Area: 284 Å2
Polarizability: 98.2±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 779.0±7.0 cm3

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