ChemSpider 2D Image | 4-Amino-1-{(2xi)-5-O-[{[{(2R)-2,3-bis[(9Z)-9-hexadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-beta-D-threo-pentofuranosyl}-2(1H)-pyrimidinone | C44H77N3O15P2

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

  • Molecular FormulaC44H77N3O15P2
  • Average mass950.041 Da
  • Monoisotopic mass949.482971 Da
  • ChemSpider ID75336433
  • 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)-1-oxo-9-hexadecen-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)-9-hexadecenoyloxy]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)-9-hexadecenoyloxy]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)-9-hexadecenoyloxy]propoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-β-D-thréo-pentofuranosyl}-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 952.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 157.2±6.0 kJ/mol
Flash Point: 529.8±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: 40
#Rule of 5 Violations: 4
ACD/LogP: 10.56
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 7.65
ACD/KOC (pH 5.5): 8.53
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 5.74
ACD/KOC (pH 7.4): 6.40
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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