ChemSpider 2D Image | 4-Amino-1-{(2xi)-5-O-[({[(2R)-2,3-bis(palmitoyloxy)propoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-beta-D-threo-pentofuranosyl}-2(1H)-pyrimidinone | C44H81N3O15P2

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

  • Molecular FormulaC44H81N3O15P2
  • Average mass954.073 Da
  • Monoisotopic mass953.514282 Da
  • ChemSpider ID24765809

  • 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[(1-oxohexadecyl)oxy]propoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-β-D-threo-pentofuranosyl]- [ACD/Index Name]
4-Amino-1-{(2ξ)-5-O-[({[(2R)-2,3-bis(palmitoyloxy)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(palmitoyloxy)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(palmitoyloxy)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}(hydroxy)phosphoryl)oxy][(2R)-2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid
{[(2R,3R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2R)-2,3-bis(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
{[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2R)-2,3-bis(hexadecanoyloxy)propoxyphosphinic acid
1,2-Dihexadecanoyl-rac-glycero-3-CDP
1,2-Dipalmitoyl-rac-glycero-3-cytidine-5'-diphosphate
CDP-DG(16:0/16:0)
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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: 1.3±0.1 g/cm3
Boiling Point: 951.6±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.1±6.0 kJ/mol
Flash Point: 529.3±37.1 °C
Index of Refraction: 1.552
Molar Refractivity: 238.5±0.5 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 42
#Rule of 5 Violations: 4
ACD/LogP: 11.60
ACD/LogD (pH 5.5): 5.20
ACD/BCF (pH 5.5): 470.14
ACD/KOC (pH 5.5): 162.71
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 352.75
ACD/KOC (pH 7.4): 122.08
Polar Surface Area: 283 Å2
Polarizability: 94.6±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 747.0±7.0 cm3

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