ChemSpider 2D Image | 4-Amino-1-[(2xi)-5-O-{hydroxy[(hydroxy{(2R)-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-beta-D-threo-pentofuranosyl]-2(1H)-pyrimidinone | C48H83N3O15P2

4-Amino-1-[(2ξ)-5-O-{hydroxy[(hydroxy{(2R)-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-β-D-threo-pentofuranosyl]-2(1H)-pyrimidinone

  • Molecular FormulaC48H83N3O15P2
  • Average mass1004.131 Da
  • Monoisotopic mass1003.529968 Da
  • ChemSpider ID74877705
  • 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-[[(9Z,12Z)-1-oxo-9,12-octadecadien-1-yl]oxy]-2-[[(11Z)-1-oxo-11-octadecen-1-yl]oxy]propoxy]phosphinyl]oxy]phosphinyl]-β-D-threo-pen tofuranosyl]- [ACD/Index Name]
4-Amino-1-[(2ξ)-5-O-{hydroxy[(hydroxy{(2R)-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-β-D-threo-pentofuranosyl]-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-[(2ξ)-5-O-{hydroxy[(hydroxy{(2R)-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-β-D-threo-pentofuranosyl]-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-[(2ξ)-5-O-{hydroxy[(hydroxy{(2R)-3-[(9Z,12Z)-9,12-octadecadienoyloxy]-2-[(11Z)-11-octadecenoyloxy]propoxy}phosphoryl)oxy]phosphoryl}-β-D-thréo-pentofuranosyl]-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
CDP-DG(18:2(9Z,12Z)/18:1(11Z))

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: 979.5±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.8±6.0 kJ/mol
Flash Point: 546.2±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: 43
#Rule of 5 Violations: 4
ACD/LogP: 12.17
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 110.93
ACD/KOC (pH 5.5): 57.88
ACD/LogD (pH 7.4): 4.25
ACD/BCF (pH 7.4): 83.23
ACD/KOC (pH 7.4): 43.42
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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