ChemSpider 2D Image | 4-Amino-1-{2-deoxy-2,2-difluoro-5-O-[(9E)-9-octadecenoyl]-beta-D-threo-pentofuranosyl}-2(1H)-pyrimidinone | C27H43F2N3O5

4-Amino-1-{2-deoxy-2,2-difluoro-5-O-[(9E)-9-octadecenoyl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinone

  • Molecular FormulaC27H43F2N3O5
  • Average mass527.644 Da
  • Monoisotopic mass527.317078 Da
  • ChemSpider ID113618829

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

2(1H)-Pyrimidinone, 4-amino-1-[2-deoxy-2,2-difluoro-5-O-[(9E)-1-oxo-9-octadecen-1-yl]-β-D-threo-pentofuranosyl]- [ACD/Index Name]
4-Amino-1-{2-deoxy-2,2-difluoro-5-O-[(9E)-9-octadecenoyl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinone [ACD/IUPAC Name]
4-Amino-1-{2-desoxy-2,2-difluor-5-O-[(9E)-9-octadecenoyl]-β-D-threo-pentofuranosyl}-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
4-Amino-1-{2-désoxy-2,2-difluoro-5-O-[(9E)-9-octadecenoyl]-β-D-thréo-pentofuranosyl}-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
210829-30-4 [RN]

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

CP-4126 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 631.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 107.0±6.0 kJ/mol
Flash Point: 335.7±34.3 °C
Index of Refraction: 1.536
Molar Refractivity: 136.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 2
ACD/LogP: 7.70
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12148.26
ACD/KOC (pH 5.5): 28837.03
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12676.25
ACD/KOC (pH 7.4): 30090.33
Polar Surface Area: 114 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 41.8±7.0 dyne/cm
Molar Volume: 437.0±7.0 cm3

Click to predict properties on the Chemicalize site


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