ChemSpider 2D Image | 9-{5-O-[Hydroxy(phosphonooxy)phosphoryl]-2,3-O-(2,4,6-trinitro-2,4-cyclohexadiene-1,1-diyl)-beta-D-glycero-pentofuranosyl}-9H-purin-6-amine | C16H16N8O16P2

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

  • Molecular FormulaC16H16N8O16P2
  • Average mass638.290 Da
  • Monoisotopic mass638.015930 Da
  • ChemSpider ID169899

  • defined stereocentres - 2 of 6 defined stereocentres

More details:

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

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

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

Density: 2.6±0.1 g/cm3
Boiling Point: 1034.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.5±3.0 kJ/mol
Flash Point: 579.6±37.1 °C
Index of Refraction: 1.955
Molar Refractivity: 121.0±0.5 cm3
#H bond acceptors: 24
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -0.51
ACD/LogD (pH 5.5): -7.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 368 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 183.3±7.0 dyne/cm
Molar Volume: 249.7±7.0 cm3

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