ChemSpider 2D Image | 9,9'-[(3R,3aS,7aR,10aR,14aR)-3,5,10,12-Tetrahydroxy-5,12-dioxido-3,3a,7a,10a,14,14a-hexahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-imino-1,2,3,9-tetrah ydro-6H-purin-6-one) | C20H22N10O14P2

9,9'-[(3R,3aS,7aR,10aR,14aR)-3,5,10,12-Tetrahydroxy-5,12-dioxido-3,3a,7a,10a,14,14a-hexahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-imino-1,2,3,9-tetrah ydro-6H-purin-6-one)

  • Molecular FormulaC20H22N10O14P2
  • Average mass688.395 Da
  • Monoisotopic mass688.079224 Da
  • ChemSpider ID61715294

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

6H-Purin-6-one, 9,9'-[(2R,3R,3aS,5S,7aR,10aR,12S,14aR)-3,3a,7a,10a,14,14a-hexahydro-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]b is[2-amino-1,9-dihydro- [ACD/Index Name]
6H-Purin-6-one, 9,9'-[(3R,3aS,7aR,10aR,14aR)-3,3a,7a,10a,14,14a-hexahydro-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[1,2,3,9 -tetrahydro-2-imino- [ACD/Index Name]
9,9'-[(2R,3R,3aS,5S,7aR,10aR,12S,14aR)-3,5,10,12-Tetrahydroxy-5,12-dioxido-3,3a,7a,10a,14,14a-hexahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2,9-diyl]bis(2-amino-1,9-d ihydro-6H-purin-6-on) [German] [ACD/IUPAC Name]
9,9'-[(2R,3R,3aS,5S,7aR,10aR,12S,14aR)-3,5,10,12-Tetrahydroxy-5,12-dioxido-3,3a,7a,10a,14,14a-hexahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9- dihydro-6H-purin-6-one) [ACD/IUPAC Name]
9,9'-[(2R,3R,3aS,5S,7aR,10aR,12S,14aR)-3,5,10,12-Tétrahydroxy-5,12-dioxydo-3,3a,7a,10a,14,14a-hexahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tétraoxadiphosphacyclododécine-2,9-diyl]bis(2-amino-1,9- dihydro-6H-purin-6-one) [French] [ACD/IUPAC Name]
9,9'-[(3R,3aS,7aR,10aR,14aR)-3,5,10,12-Tetrahydroxy-5,12-dioxido-3,3a,7a,10a,14,14a-hexahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecin-2,9-diyl]bis(2-imino-1,2,3,9-tetrahy dro-6H-purin-6-on) [German] [ACD/IUPAC Name]
9,9'-[(3R,3aS,7aR,10aR,14aR)-3,5,10,12-Tetrahydroxy-5,12-dioxido-3,3a,7a,10a,14,14a-hexahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-imino-1,2,3,9-tetrah ydro-6H-purin-6-one) [ACD/IUPAC Name]
9,9'-[(3R,3aS,7aR,10aR,14aR)-3,5,10,12-Tétrahydroxy-5,12-dioxydo-3,3a,7a,10a,14,14a-hexahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tétraoxadiphosphacyclododécine-2,9-diyl]bis(2-imino-1,2,3,9-tétrah ydro-6H-purin-6-one) [French] [ACD/IUPAC Name]
9,9'-[(2r,3r,3as,5s,7ar,9r,10r,10as,12s,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-Amino-1,9-Dihydro-6h-Purin-6-One)
C2E

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: 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: 356 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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