ChemSpider 2D Image | 4-Amino-1-{(2xi)-5-O-[{[{(2R)-2,3-bis[(9Z,12Z)-9,12-octadecadienoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-beta-D-threo-pentofuranosyl}-2(1H)-pyrimidinone | C48H81N3O15P2

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

  • Molecular FormulaC48H81N3O15P2
  • Average mass1002.115 Da
  • Monoisotopic mass1001.514282 Da
  • ChemSpider ID74877707

  • 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-[[[[(2R)-2,3-bis[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]propoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-β-D-threo-pentofuranosyl]- [ACD/Index Name]
4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2,3-bis[(9Z,12Z)-9,12-octadecadienoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2,3-bis[(9Z,12Z)-9,12-octadecadienoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2,3-bis[(9Z,12Z)-9,12-octadecadienoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-thréo-pentofuranosyl}-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2,3-bis[(9Z,12Z)-octadeca-9,12-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
CDP-DG(18:2(9Z,12Z)/18:2(9Z,12Z))

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: 979.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.9±6.0 kJ/mol
Flash Point: 546.4±37.1 °C
Index of Refraction: 1.546
Molar Refractivity: 257.0±0.5 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 11.65
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 67.64
ACD/KOC (pH 5.5): 40.62
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 50.75
ACD/KOC (pH 7.4): 30.47
Polar Surface Area: 283 Å2
Polarizability: 101.9±0.5 10-24cm3
Surface Tension: 49.8±7.0 dyne/cm
Molar Volume: 810.9±7.0 cm3

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