ChemSpider 2D Image | 5'-O-[Hydroxy({hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]-2',3'-O-isopropylideneadenosine | C26H33N5O13P2

5'-O-[Hydroxy({hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]-2',3'-O-isopropylideneadenosine

  • Molecular FormulaC26H33N5O13P2
  • Average mass685.513 Da
  • Monoisotopic mass685.155029 Da
  • ChemSpider ID9040631

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-[Hydroxy({hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]-2',3'-O-isopropylidenadenosin [German] [ACD/IUPAC Name]
5'-O-[Hydroxy({hydroxy[2-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)ethoxy]phosphoryl}methyl)phosphoryl]-2',3'-O-isopropylideneadenosine [ACD/IUPAC Name]
5'-O-[Hydroxy({hydroxy[2-(4-hydroxy-6-méthoxy-7-méthyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)éthoxy]phosphoryl}méthyl)phosphoryl]-2',3'-O-isopropylidèneadénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[2-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)ethoxy]hydroxyphosphinyl]methyl]hydroxyphosphinyl]-2',3'-O-(1-methylethylidene)- [ACD/Index Name]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 995.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.1±3.0 kJ/mol
Flash Point: 555.7±37.1 °C
Index of Refraction: 1.742
Molar Refractivity: 150.5±0.5 cm3
#H bond acceptors: 18
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -4.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 266 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 84.0±7.0 dyne/cm
Molar Volume: 372.5±7.0 cm3

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