ChemSpider 2D Image | 9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,5-cyclohexadiene-1,1-diyl)pentofuranosyl]-9H-purin-6-amine | C16H17N8O19P3

9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,5-cyclohexadiene-1,1-diyl)pentofuranosyl]-9H-purin-6-amine

  • Molecular FormulaC16H17N8O19P3
  • Average mass718.270 Da
  • Monoisotopic mass717.982300 Da
  • ChemSpider ID22376118

More details:

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

9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,5-cyclohexadien-1,1-diyl)pentofuranosyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,5-cyclohexadiene-1,1-diyl)pentofuranosyl]-9H-purin-6-amine [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,5-cyclohexadiène-1,1-diyl)pentofuranosyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-2,3-O-(2,4,6-trinitro-2,5-cyclohexadien-1-ylidene)pentofuranosyl]- [ACD/Index Name]

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

Density: 2.7±0.1 g/cm3
Boiling Point: 1135.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 175.2±3.0 kJ/mol
Flash Point: 640.3±37.1 °C
Index of Refraction: 1.951
Molar Refractivity: 131.0±0.5 cm3
#H bond acceptors: 27
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -1.81
ACD/LogD (pH 5.5): -9.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 424 Å2
Polarizability: 51.9±0.5 10-24cm3
Surface Tension: 202.2±7.0 dyne/cm
Molar Volume: 270.9±7.0 cm3

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