ChemSpider 2D Image | 4-Amino-1-{(2xi)-5-O-[({[(2R)-2-[(10Z,13Z,16Z)-10,13,16-docosatrienoyloxy]-3-(stearoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-beta-D-threo-pentofuranosyl}-2(1H)-pyrimidinone | C52H91N3O15P2

4-Amino-1-{(2ξ)-5-O-[({[(2R)-2-[(10Z,13Z,16Z)-10,13,16-docosatrienoyloxy]-3-(stearoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinone

  • Molecular FormulaC52H91N3O15P2
  • Average mass1060.238 Da
  • Monoisotopic mass1059.592529 Da
  • ChemSpider ID24765824

  • 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-[[(10Z,13Z,16Z)-1-oxo-10,13,16-docosatrien-1-yl]oxy]-3-[(1-oxooctadecyl)oxy]propoxy]phosphinyl]oxy]phosphinyl]-β-D-threo-pentofuran osyl]- [ACD/Index Name]
4-Amino-1-{(2ξ)-5-O-[({[(2R)-2-[(10Z,13Z,16Z)-10,13,16-docosatrienoyloxy]-3-(stearoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-{(2ξ)-5-O-[({[(2R)-2-[(10Z,13Z,16Z)-10,13,16-docosatrienoyloxy]-3-(stearoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{(2ξ)-5-O-[({[(2R)-2-[(10Z,13Z,16Z)-10,13,16-docosatrienoyloxy]-3-(stearoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)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)-2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyloxy]-3-(octadecanoyloxy)propoxyphosphinic acid
1-Octadecanoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-CDP
1-Stearoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-cytidine-5'-diphosphate
CDP-DG(18:0/22:3(10Z,13Z,16Z))
CDP-DG(18:0/22:3)
CDP-DG(18:0/22:3n6)
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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: 1006.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.3±6.0 kJ/mol
Flash Point: 562.2±37.1 °C
Index of Refraction: 1.542
Molar Refractivity: 275.4±0.5 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 47
#Rule of 5 Violations: 4
ACD/LogP: 14.13
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 8300.83
ACD/KOC (pH 5.5): 1270.39
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 6228.21
ACD/KOC (pH 7.4): 953.18
Polar Surface Area: 283 Å2
Polarizability: 109.2±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 874.9±7.0 cm3

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