ChemSpider 2D Image | 4-Amino-1-{(2xi)-5-O-[{[{(2R)-2,3-bis[(16-methylheptadecanoyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-beta-D-threo-pentofuranosyl}-2(1H)-pyrimidinone | C48H89N3O15P2

4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2,3-bis[(16-methylheptadecanoyl)oxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinone

  • Molecular FormulaC48H89N3O15P2
  • Average mass1010.179 Da
  • Monoisotopic mass1009.576904 Da
  • ChemSpider ID74877984

  • 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[(16-methyl-1-oxoheptadecyl)oxy]propoxy]hydroxyphosphinyl]oxy]hydroxyphosphinyl]-β-D-threo-pentofuranosyl]- [ACD/Index Name]
4-Amino-1-{(2ξ)-5-O-[{[{(2R)-2,3-bis[(16-methylheptadecanoyl)oxy]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[(16-methylheptadecanoyl)oxy]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[(16-méthylheptadecanoyl)oxy]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[(16-methylheptadecanoyl)oxy]propoxy](hydroxy)phosphoryl}oxy)phosphinic acid
CDP-DG(i-18:0/i-18:0)

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: 972.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.7±6.0 kJ/mol
Flash Point: 542.2±37.1 °C
Index of Refraction: 1.547
Molar Refractivity: 256.6±0.5 cm3
#H bond acceptors: 18
#H bond donors: 6
#Freely Rotating Bonds: 44
#Rule of 5 Violations: 4
ACD/LogP: 13.35
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 216.89
ACD/KOC (pH 5.5): 93.53
ACD/LogD (pH 7.4): 4.63
ACD/BCF (pH 7.4): 162.74
ACD/KOC (pH 7.4): 70.17
Polar Surface Area: 283 Å2
Polarizability: 101.7±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 809.2±7.0 cm3

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