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

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

  • Molecular FormulaC26H33N5O13P2
  • Average mass685.513 Da
  • Monoisotopic mass685.155029 Da
  • ChemSpider ID4977274

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

5'-O-{Hydroxy[(hydroxy{[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methyl-2-buten-1-yl]oxy}phosphoryl)methyl]phosphoryl}adenosin [German] [ACD/IUPAC Name]
5'-O-{Hydroxy[(hydroxy{[(2E)-4-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-methyl-2-buten-1-yl]oxy}phosphoryl)methyl]phosphoryl}adenosine [ACD/IUPAC Name]
5'-O-{Hydroxy[(hydroxy{[(2E)-4-(4-hydroxy-6-méthoxy-7-méthyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-méthyl-2-butén-1-yl]oxy}phosphoryl)méthyl]phosphoryl}adénosine [French] [ACD/IUPAC Name]
Adenosine, 5'-O-[[[[[(2E)-4-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-2-methyl-2-buten-1-yl]oxy]hydroxyphosphinyl]methyl]hydroxyphosphinyl]- [ACD/Index Name]
9H-Purin-6-amine, 9-[5-O-[[[[[(2E)-4-(1,3-dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-2-methyl-2-butenyl]oxy]hydroxyphosphinyl]methyl]hydroxyphosphinyl]pentofuranosyl]-
C4-MAD

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

AIDS088898 [DBID]
AIDS-088898 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 1059.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.5±3.0 kJ/mol
Flash Point: 594.4±37.1 °C
Index of Refraction: 1.734
Molar Refractivity: 151.6±0.5 cm3
#H bond acceptors: 18
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -5.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 288 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 85.0±7.0 dyne/cm
Molar Volume: 378.1±7.0 cm3

Click to predict properties on the Chemicalize site


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