ChemSpider 2D Image | [[(2R,3R,4R,5R)-5-(6-amino-2-methylsulfanyl-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate | C11H18N5O13P3S

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

  • Molecular FormulaC11H18N5O13P3S
  • Average mass553.273 Da
  • Monoisotopic mass552.983459 Da
  • ChemSpider ID26381941

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-xylofuranosyl]-2-(methylsulfanyl)-9H-purin-6-amin [German] [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-xylofuranosyl]-2-(methylsulfanyl)-9H-purin-6-amine [ACD/IUPAC Name]
9-[5-O-(Hydroxy{[hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl)-β-D-xylofuranosyl]-2-(méthylsulfanyl)-9H-purin-6-amine [French] [ACD/IUPAC Name]
9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-β-D-xylofuranosyl]-2-(methylthio)- [ACD/Index Name]

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

Density: 2.5±0.1 g/cm3
Boiling Point: 1006.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 153.9±3.0 kJ/mol
Flash Point: 562.4±37.1 °C
Index of Refraction: 1.884
Molar Refractivity: 102.0±0.5 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: -3.45
ACD/LogD (pH 5.5): -10.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -10.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 334 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 170.0±7.0 dyne/cm
Molar Volume: 222.0±7.0 cm3

Click to predict properties on the Chemicalize site


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