ChemSpider 2D Image | [[(2R,3R,4R,5R)-5-(6-amino-2-chloro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate | C10H15ClN5O13P3

[[(2R,3R,4R,5R)-5-(6-amino-2-chloro-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

  • Molecular FormulaC10H15ClN5O13P3
  • Average mass541.626 Da
  • Monoisotopic mass540.956787 Da
  • ChemSpider ID26382526

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

2-Chlor-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-xylofuranosyl]-9H-purin-6-amin [German] [ACD/IUPAC Name]
2-Chloro-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-xylofuranosyl]-9H-purin-6-amine [ACD/IUPAC Name]
2-Chloro-9-[5-O-(hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-xylofuranosyl]-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 2-chloro-9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-xylofuranosyl]- [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: 880.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.1±3.0 kJ/mol
Flash Point: 486.5±37.1 °C
Index of Refraction: 1.908
Molar Refractivity: 94.4±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -3.61
ACD/LogD (pH 5.5): -10.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -11.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 309 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 191.3±7.0 dyne/cm
Molar Volume: 201.7±7.0 cm3

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