ChemSpider 2D Image | 9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-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-(~15~N)amino(2-~13~C,3-~15~N)- 3,9-dihydro-6H-purin-6-one] | C1813C2H24N615N4O14P2

9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-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-(15N)amino(2-13C,3-15N)- 3,9-dihydro-6H-purin-6-one]

  • Molecular FormulaC1813C2H24N615N4O14P2
  • Average mass696.370 Da
  • Monoisotopic mass696.089722 Da
  • ChemSpider ID107445701

  • defined stereocentres - 8 of 8 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

6H-Purin-6-one-2-13C-3-15N, 9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-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-15N)-3,9-dihydro- [ACD/Index Name]
9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-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-(15N)amino(2-13C,3-15N)-3 ,9-dihydro-6H-purin-6-on] [German] [ACD/IUPAC Name]
9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-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-(15N)amino(2-13C,3-15N)- 3,9-dihydro-6H-purin-6-one] [ACD/IUPAC Name]
9,9'-[(2R,3R,3aS,7aR,9R,10R,10aS,14aR)-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-(15N)amino(2-13C,3-15N)- 3,9-dihydro-6H-purin-6-one] [French] [ACD/IUPAC Name]
18361-45-0 [RN]

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

Density: 2.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.100
Molar Refractivity: 135.8±0.5 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#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:
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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