ChemSpider 2D Image | 4-Amino-1-{5-O-[(9E)-9-octadecenoyl]-beta-D-arabinofuranosyl}-2(1H)-pyrimidinone | C27H45N3O6

4-Amino-1-{5-O-[(9E)-9-octadecenoyl]-β-D-arabinofuranosyl}-2(1H)-pyrimidinone

  • Molecular FormulaC27H45N3O6
  • Average mass507.663 Da
  • Monoisotopic mass507.330841 Da
  • ChemSpider ID4943338
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2(1H)-Pyrimidinone, 4-amino-1-[5-O-[(9E)-1-oxo-9-octadecen-1-yl]-β-D-arabinofuranosyl]- [ACD/Index Name]
4-Amino-1-{5-O-[(9E)-9-octadecenoyl]-β-D-arabinofuranosyl}-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-{5-O-[(9E)-9-octadecenoyl]-β-D-arabinofuranosyl}-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{5-O-[(9E)-9-octadecenoyl]-β-D-arabinofuranosyl}-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
(E)-((2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl octadec-9-enoate
188181-42-2 [RN]
CP-4055
ELACYTARABINE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 659.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.5 mmHg at 25°C
Enthalpy of Vaporization: 111.2±6.0 kJ/mol
Flash Point: 352.8±34.3 °C
Index of Refraction: 1.560
Molar Refractivity: 136.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 5.05
ACD/BCF (pH 5.5): 4031.62
ACD/KOC (pH 5.5): 13127.68
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4169.60
ACD/KOC (pH 7.4): 13576.97
Polar Surface Area: 135 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 45.9±7.0 dyne/cm
Molar Volume: 423.2±7.0 cm3

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