ChemSpider 2D Image | 4-Amino-1-{(2xi)-5-O-[{[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-beta-D-threo-pentofuranosyl} -2(1H)-pyrimidinone | C52H83N3O15P2

4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl} -2(1H)-pyrimidinone

  • Molecular FormulaC52H83N3O15P2
  • Average mass1052.174 Da
  • Monoisotopic mass1051.529907 Da
  • ChemSpider ID24765842

  • 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-[[(4Z,7Z,10Z,13Z,16Z,19Z)-1-oxo-4,7,10,13,16,19-docosahexaen-1-yl]oxy]-3-[[(9Z)-1-oxo-9-octadecen-1-yl]oxy]propoxy]phosphinyl]oxy]phos phinyl]-β-D-threo-pentofuranosyl]- [ACD/Index Name]
4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-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-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-[(9Z)-9-octadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl} -2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-4,7,10,13,16,19-docosahexaenoyloxy]-3-[(9Z)-9-octadecenoyloxy]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-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-[(9Z)-octadec-9-enoyloxy]propoxyphosphinic acid
1-(9Z-Octadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-CDP
1-Oleoyl-2-docosahexaenoyl-sn-glycero-3-cytidine-5'-diphosphate
CDP-DG(18:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
CDP-DG(18:1/22:6)
CDP-DG(18:1n9/22:6n3)
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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: 1007.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 166.5±6.0 kJ/mol
Flash Point: 562.8±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: 43
#Rule of 5 Violations: 4
ACD/LogP: 11.77
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 44.61
ACD/KOC (pH 5.5): 30.15
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 33.47
ACD/KOC (pH 7.4): 22.62
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

Click to predict properties on the Chemicalize site


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