ChemSpider 2D Image | 9-{5-O-[{Bromo[hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]-D-ribofuranosyl}-9H-purin-6-amine | C11H17BrN5O12P3

9-{5-O-[{Bromo[hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]-D-ribofuranosyl}-9H-purin-6-amine

  • Molecular FormulaC11H17BrN5O12P3
  • Average mass584.104 Da
  • Monoisotopic mass582.927002 Da
  • ChemSpider ID112540

  • defined stereocentres - 3 of 5 defined stereocentres

More details:

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

9-{5-O-[{Brom[hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]-D-ribofuranosyl}-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-{5-O-[{Bromo[hydroxy(phosphonooxy)phosphoryl]methyl}(hydroxy)phosphoryl]-D-ribofuranosyl}-9H-purin-6-amine [ACD/IUPAC Name]
9-{5-O-[{Bromo[hydroxy(phosphonooxy)phosphoryl]méthyl}(hydroxy)phosphoryl]-D-ribofuranosyl}-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[[bromo[hydroxy(phosphonooxy)phosphinyl]methyl]hydroxyphosphinyl]-D-ribofuranosyl]- [ACD/Index Name]
5'-Adenylyl (α,β-bromomethylene)diphosphonate
97474-27-6 [RN]
Adensosine, 5'-(hydrogen(bromo(hydroxy(phsophenooxy)phosphinyl)methyl)phosphonate)
pp(Chbr)pA
α,β-Bromomethylene-ATP

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

Density: 2.7±0.1 g/cm3
Boiling Point: 951.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.1±3.0 kJ/mol
Flash Point: 529.1±37.1 °C
Index of Refraction: 1.910
Molar Refractivity: 100.6±0.5 cm3
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.52
ACD/LogD (pH 5.5): -9.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.82
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 299 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 178.5±7.0 dyne/cm
Molar Volume: 214.5±7.0 cm3

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