ChemSpider 2D Image | (5xi)-2,6-Anhydro-5-{[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3,4,5-trideoxy-D-glycero-hexitol | C25H23ClN4O4

(5ξ)-2,6-Anhydro-5-{[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3,4,5-trideoxy-D-glycero-hexitol

  • Molecular FormulaC25H23ClN4O4
  • Average mass478.927 Da
  • Monoisotopic mass478.140778 Da
  • ChemSpider ID129237949

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

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

(5ξ)-2,6-Anhydro-5-{[5-(2-chlor-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3,4,5-tridesoxy-D-glycero-hexitol [German] [ACD/IUPAC Name]
(5ξ)-2,6-Anhydro-5-{[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3,4,5-trideoxy-D-glycero-hexitol [ACD/IUPAC Name]
(5ξ)-2,6-Anhydro-5-{[5-(2-chloro-4-phénoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3,4,5-tridésoxy-D-glycéro-hexitol [French] [ACD/IUPAC Name]
D-glycero-Heξtol, 2,6-anhydro-5-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-3,4,5-trideoxy-, (5ξ)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 731.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.1±3.0 kJ/mol
Flash Point: 396.2±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.87
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 344.32
ACD/KOC (pH 5.5): 2210.05
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 382.49
ACD/KOC (pH 7.4): 2455.05
Polar Surface Area: 109 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 340.5±3.0 cm3

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