ChemSpider 2D Image | 4-Amino-1-{(2xi)-5-O-[{[{(2R)-2-[(10Z,13Z,16Z)-10,13,16-docosatrienoyloxy]-3-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-beta-D-threo-pentofuranosyl}-2(1H)-pyrimidinon
e | C52H89N3O15P2

4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2-[(10Z,13Z,16Z)-10,13,16-docosatrienoyloxy]-3-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinon e

  • Molecular FormulaC52H89N3O15P2
  • Average mass1058.222 Da
  • Monoisotopic mass1057.576904 Da
  • ChemSpider ID24765841
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


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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-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propoxy]phosphinyl]oxy]phosphinyl]-β-D-thr eo-pentofuranosyl]- [ACD/Index Name]
4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2-[(10Z,13Z,16Z)-10,13,16-docosatrienoyloxy]-3-[(9Z)-9-octadecenoyloxy]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-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinon e [ACD/IUPAC Name]
4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2-[(10Z,13Z,16Z)-10,13,16-docosatrienoyloxy]-3-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-thréo-pentofuranosyl}-2(1H)-pyrimidinon e [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-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid
1-(9Z-Octadecenoyl)-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-CDP
1-Oleoyl-2-(10Z,13Z,16Z-docosatrienoyl)-sn-glycero-3-cytidine-5'-diphosphate
CDP-DG(18:1(9Z)/22:3(10Z,13Z,16Z))
CDP-DG(18:1/22:3)
CDP-DG(18:1n9/22:3n6)
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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

Density: 1.2±0.1 g/cm3
Boiling Point: 1006.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.4±6.0 kJ/mol
Flash Point: 562.3±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: 46
#Rule of 5 Violations: 4
ACD/LogP: 13.61
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 1010.87
ACD/KOC (pH 5.5): 281.45
ACD/LogD (pH 7.4): 5.51
ACD/BCF (pH 7.4): 758.47
ACD/KOC (pH 7.4): 211.17
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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