ChemSpider 2D Image | 4-Amino-1-{(2xi)-5-O-[hydroxy({hydroxy[(2R)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]-3-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-beta-D-threo-pentofuranosyl}-2(1H)-pyrimidinone | C46H81N3O15P2

4-Amino-1-{(2ξ)-5-O-[hydroxy({hydroxy[(2R)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]-3-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinone

  • Molecular FormulaC46H81N3O15P2
  • Average mass978.094 Da
  • Monoisotopic mass977.514282 Da
  • ChemSpider ID24765812

  • 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)-3-[(1-oxohexadecyl)oxy]-2-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propoxy]phosphinyl]oxy]phosphinyl]-β-D-threo-pentofuranosyl]- [ACD/Index Name]
4-Amino-1-{(2ξ)-5-O-[hydroxy({hydroxy[(2R)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]-3-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-{(2ξ)-5-O-[hydroxy({hydroxy[(2R)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]-3-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{(2ξ)-5-O-[hydroxy({hydroxy[(2R)-2-[(9Z,12Z)-9,12-octadecadienoyloxy]-3-(palmitoyloxy)propoxy]phosphoryl}oxy)phosphoryl]-β-D-thréo-pentofuranosyl}-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
{[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-3-(hexadecanoyloxy)-2-[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxyphosphinic acid
1-Hexadecanoyl-2-(9Z,12Z-octadecadienoyl)-sn-glycero-3-CDP
1-Palmitoyl-2-linoleoyl-sn-glycero-3-cytidine-5'-diphosphate
CDP-DG(16:0/18:2(9Z,12Z))
CDP-DG(16:0/18:2)
CDP-DG(16:0/18:2n6)
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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: 1.3±0.1 g/cm3
Boiling Point: 965.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 159.5±6.0 kJ/mol
Flash Point: 537.9±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: 42
#Rule of 5 Violations: 4
ACD/LogP: 11.62
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 141.99
ACD/KOC (pH 5.5): 69.06
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 106.54
ACD/KOC (pH 7.4): 51.82
Polar Surface Area: 283 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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