ChemSpider 2D Image | 9,9'-[(2R,3R,7aR,9R,10R,10aS)-3,5,10,12-Tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-3,9-dihydro-6H-purin-6-one) | C20H24N10O14P2

9,9'-[(2R,3R,7aR,9R,10R,10aS)-3,5,10,12-Tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-3,9-dihydro-6H-purin-6-one)

  • Molecular FormulaC20H24N10O14P2
  • Average mass690.411 Da
  • Monoisotopic mass690.094849 Da
  • ChemSpider ID111180

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

6H-Purin-6-one, 9,9'-[(2R,3R,7aR,9R,10R,10aS)-octahydro-3,5,10,12-tetrahydroxy-5,12-dioxido-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2,9-diyl]bis[2-amino-3,9-dihydro- [ACD/Index Name]
9,9'-[(2R,3R,7aR,9R,10R,10aS)-3,5,10,12-Tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2,9-diyl]bis(2-amino-3,9-dihydro-6H-purin-6-on) [German] [ACD/IUPAC Name]
9,9'-[(2R,3R,7aR,9R,10R,10aS)-3,5,10,12-Tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-3,9-dihydro-6H-purin-6-one) [ACD/IUPAC Name]
9,9'-[(2R,3R,7aR,9R,10R,10aS)-3,5,10,12-Tétrahydroxy-5,12-dioxydooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tétraoxadiphosphacyclododécine-2,9-diyl]bis(2-amino-3,9-dihydro-6H-purin-6-one) [French] [ACD/IUPAC 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: 1224.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 190.8±3.0 kJ/mol
Flash Point: 694.5±37.1 °C
Index of Refraction: 2.100
Molar Refractivity: 135.8±0.5 cm3
#H bond acceptors: 24
#H bond donors: 10
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 361 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 190.9±7.0 dyne/cm
Molar Volume: 255.3±7.0 cm3

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