ChemSpider 2D Image | 4-Amino-1-[(2xi)-5-O-{hydroxy[(hydroxy{(2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-3-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-beta-D-threo-pentofuranosyl]-2(1H)-pyrimidin one | C50H83N3O15P2

4-Amino-1-[(2ξ)-5-O-{hydroxy[(hydroxy{(2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-3-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-β-D-threo-pentofuranosyl]-2(1H)-pyrimidin one

  • Molecular FormulaC50H83N3O15P2
  • Average mass1028.153 Da
  • Monoisotopic mass1027.529907 Da
  • ChemSpider ID24765831

  • 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

2(1H)-Pyrimidinone, 4-amino-1-[(2ξ)-5-O-[hydroxy[[hydroxy[(2R)-2-[[(5Z,8Z,11Z,14Z)-1-oxo-5,8,11,14-eicosatetraen-1-yl]oxy]-3-[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]propoxy]phosphinyl]oxy]phosphinyl]-bet a-D-threo-pentofuranosyl]- [ACD/Index Name]
4-Amino-1-[(2ξ)-5-O-{hydroxy[(hydroxy{(2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-3-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-β-D-threo-pentofuranosyl]-2(1H)-pyrimidin on [German] [ACD/IUPAC Name]
4-Amino-1-[(2ξ)-5-O-{hydroxy[(hydroxy{(2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-3-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-β-D-threo-pentofuranosyl]-2(1H)-pyrimidin one [ACD/IUPAC Name]
4-Amino-1-[(2ξ)-5-O-{hydroxy[(hydroxy{(2R)-2-[(5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoyloxy]-3-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-β-D-thréo-pentofuranosyl]-2(1H)-pyrimidin one [French] [ACD/IUPAC Name]
{[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-[(11Z)-octadec-11-enoyloxy]propoxyphosphinic acid
1-(11Z-Octadecenoyl)-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-CDP
1-Vaccenoyl-2-arachidonoyl-sn-glycero-3-cytidine-5'-diphosphate
CDP-DG(18:1(11Z)/20:4(5Z,8Z,11Z,14Z))
CDP-DG(18:1/20:4)
CDP-DG(18:1n7/20:4n6)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 1.2±0.1 g/cm3
Boiling Point: 993.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 164.2±6.0 kJ/mol
Flash Point: 554.5±37.1 °C
Index of Refraction: 1.544
Molar Refractivity: 266.2±0.5 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 43
#Rule of 5 Violations: 4
ACD/LogP: 11.99
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 46.63
ACD/KOC (pH 5.5): 31.12
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 34.99
ACD/KOC (pH 7.4): 23.35
Polar Surface Area: 283 Å2
Polarizability: 105.5±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 842.9±7.0 cm3

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