ChemSpider 2D Image | [(2R,3S,5R)-3-{[{[(2R,3S,5R)-5-(4-Amino-5-methyl-2-oxo-1(2H)-pyrimidinyl)-3-hydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)tetrahydro-2-furanyl
]methyl dihydrogen phosphate | C20H28N8O13P2

[(2R,3S,5R)-3-{[{[(2R,3S,5R)-5-(4-Amino-5-methyl-2-oxo-1(2H)-pyrimidinyl)-3-hydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)tetrahydro-2-furanyl ]methyl dihydrogen phosphate

  • Molecular FormulaC20H28N8O13P2
  • Average mass650.430 Da
  • Monoisotopic mass650.125122 Da
  • ChemSpider ID110398
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

[(2R,3S,5R)-3-{[{[(2R,3S,5R)-5-(4-Amino-5-methyl-2-oxo-1(2H)-pyrimidinyl)-3-hydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)tetrahydro-2-furanyl ]methyl dihydrogen phosphate [ACD/IUPAC Name]
[(2R,3S,5R)-3-{[{[(2R,3S,5R)-5-(4-Amino-5-methyl-2-oxo-1(2H)-pyrimidinyl)-3-hydroxytetrahydro-2-furanyl]methoxy}(hydroxy)phosphoryl]oxy}-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9-yl)tetrahydro-2-furanyl ]methyldihydrogenphosphat [German] [ACD/IUPAC Name]
Dihydrogénophosphate de [(2R,3S,5R)-3-{[{[(2R,3S,5R)-5-(4-amino-5-méthyl-2-oxo-1(2H)-pyrimidinyl)-3-hydroxytétrahydro-2-furanyl]méthoxy}(hydroxy)phosphoryl]oxy}-5-(2-amino-6-oxo-3,6-dihydro-9H-purin-9 -yl)tétrahydro-2-furanyl]méthyle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.2±0.1 g/cm3
Boiling Point: 1044.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 160.0±3.0 kJ/mol
Flash Point: 585.3±37.1 °C
Index of Refraction: 1.860
Molar Refractivity: 133.2±0.5 cm3
#H bond acceptors: 21
#H bond donors: 9
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -3.90
ACD/LogD (pH 5.5): -8.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 325 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 126.8±7.0 dyne/cm
Molar Volume: 295.8±7.0 cm3

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