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

2-Amino-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,4-cyclohexadiene-1,1-diyl)-D-ribofuranosyl]-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC16H17N8O20P3
  • Average mass734.269 Da
  • Monoisotopic mass733.977173 Da
  • ChemSpider ID112166

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

2-Amino-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,4-cyclohexadien-1,1-diyl)-D-ribofuranosyl]-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,4-cyclohexadiene-1,1-diyl)-D-ribofuranosyl]-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-2,3-O-(2,4,6-trinitro-2,4-cyclohexadiène-1,1-diyl)-D-ribofuranosyl]-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,9-dihydro-9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-2,3-O-(2,4,6-trinitro-2,4-cyclohexadien-1-ylidene)-D-ribofuranosyl]- [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: 1162.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 180.0±3.0 kJ/mol
Flash Point: 657.0±37.1 °C
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: -2.09
ACD/LogD (pH 5.5): -9.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.34
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 440 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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