ChemSpider 2D Image | 9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,4-cyclohexadiene-1,1-diyl)pentofuranosyl]-2-imino-1,2,3,9-tetrahydro-6H-purin-6-one | C16H17N8O20P3

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

  • Molecular FormulaC16H17N8O20P3
  • Average mass734.269 Da
  • Monoisotopic mass733.977173 Da
  • ChemSpider ID95640428

More details:

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

6H-Purin-6-one, 1,2,3,9-tetrahydro-9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-2,3-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)pentofuranosyl]-2-imino- [ACD/Index Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,4-cyclohexadien-1,1-diyl)pentofuranosyl]-2-imino-1,2,3,9-tetrahydro-6H-purin-6-on [German] [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,4-cyclohexadiene-1,1-diyl)pentofuranosyl]-2-imino-1,2,3,9-tetrahydro-6H-purin-6-one [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,4-cyclohexadiène-1,1-diyl)pentofuranosyl]-2-imino-1,2,3,9-tétrahydro-6H-purin-6-one [French] [ACD/IUPAC 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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.975
Molar Refractivity: 131.8±0.5 cm3
#H bond acceptors: 28
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -3.22
ACD/LogD (pH 5.5): -9.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 437 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 215.5±7.0 dyne/cm
Molar Volume: 268.1±7.0 cm3

Click to predict properties on the Chemicalize site


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