ChemSpider 2D Image | 9,9'-{(2R,3R,3aR,7aR,9R,10R,10aR,25aR,27R,28R,28aR,32aR,35aR,39aR)-9-(6-Amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23,
30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino-
3,9-dihydro-6H-purin-6-one) | C51H72N21O29P5

9,9'-{(2R,3R,3aR,7aR,9R,10R,10aR,25aR,27R,28R,28aR,32aR,35aR,39aR)-9-(6-Amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23, 30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino- 3,9-dihydro-6H-purin-6-one)

  • Molecular FormulaC51H72N21O29P5
  • Average mass1598.109 Da
  • Monoisotopic mass1597.349243 Da
  • ChemSpider ID25057755
  • defined stereocentres - 14 of 14 defined stereocentres


More details:






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

6H-Purin-6-one, 9,9'-[(2R,3R,3aR,7aR,9R,10R,10aR,25aR,27R,28R,28aR,32aR,35aR,39aR)-9-(6-amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]tetracosahydro-5,12,23,30,37-pentahydro xy-3,10,28-trimethoxy-5,12,23,30,37-pentaoxido-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxaazapentaphosphacyclopentatriacontine-2,27- diyl]bis[2-amino-3,9-dihydro- [ACD/Index Name]
9,9'-{(2R,3R,3aR,7aR,9R,10R,10aR,25aR,27R,28R,28aR,32aR,35aR,39aR)-9-(6-Amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23, 30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontin-2,27-diyl}bis(2-amino-3 ,9-dihydro-6H-purin-6-on) [German] [ACD/IUPAC Name]
9,9'-{(2R,3R,3aR,7aR,9R,10R,10aR,25aR,27R,28R,28aR,32aR,35aR,39aR)-9-(6-Amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-5,12,23,30,37-pentahydroxy-3,10,28-trimethoxy-5,12,23, 30,37-pentaoxidotetracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino- 3,9-dihydro-6H-purin-6-one) [ACD/IUPAC Name]
9,9'-{(2R,3R,3aR,7aR,9R,10R,10aR,25aR,27R,28R,28aR,32aR,35aR,39aR)-9-(6-Amino-9H-purin-9-yl)-34-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)méthyl]-5,12,23,30,37-pentahydroxy-3,10,28-triméthoxy-5,12,23, 30,37-pentaoxydotétracosahydro-2H,7H,25H-trifuro[3,2-f:3',2'-l:3'',2''-x]pyrrolo[3,4-r][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undécaoxazapentaphosphacyclopentatriacontine-2,27-diyl}bis(2-amino- 3,9-dihydro-6H-purin-6-one) [French] [ACD/IUPAC Name]
9,9'-{(2r,3r,3ar,5s,7ar,9r,10r,10ar,12s,23r,25ar,27r,28r,28ar,30s,32ar,35ar,37s,39ar)-9-(6-Amino-9h-Purin-9-Yl)-34-[(4-Amino-5h-Pyrrolo[3,2-D]pyrimidin-7-Yl)methyl]-5,12,23,30,37-Pentahydroxy-3,10,28-Trimethoxy-5,12,23,30,37-Pentaoxidotetracosahydro-2h,7h,25h-Trifuro[3,2-F:3',2'-L:3'',2''-X]pyrrolo[3,4-R][1,3,5,9,11,15,17,21,23,27,29,2,4,10,16,22,28]undecaoxazapentaphosphacyclopentatriacontine-2,27-Diyl}bis(2-Amino-3,9-Dihydro-6h-Purin-6-One)
C2X

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.860
Molar Refractivity: 335.2±0.5 cm3
#H bond acceptors: 50
#H bond donors: 17
#Freely Rotating Bonds: 8
#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: 716 Å2
Polarizability: 132.9±0.5 10-24cm3
Surface Tension: 120.5±7.0 dyne/cm
Molar Volume: 744.3±7.0 cm3

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