[(2R,3R,4R,5R)-5-(6-Aminopurin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,5R)-5-[(4R)-3-Carbamoyl-4-(Pyridine-4-Carbonyl)-4H-Pyridin-1-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Hydrogen Phosphate

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Properties Simple | Detailed

Formula C27H34N8O18P3
IUPAC Name [[(2r,3r,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-[(4r)-3-carbamoyl-4-(3h-pyridin-1-ium-3-ide-4-carbonyl)-4h-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 851.523 g·mol−1
Heat of Formation -3584.8 ± 16.7 kJ·mol−1
Dipole Moment 4.59 ± 1.08 D
Volume 861.49 Å 3
Surface Area 690.68 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy -1.78 ± eV
Point Group Symmetry C1
Synonyms
  • 1dg
  • [(2r,3r,4r,5r)-5-(6-amino-9-purinyl)-3-hydroxy-4-phosphonooxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5r)-5-[(4r)-3-carbamoyl-4-[oxo-(4-pyridyl)methyl]-4h-pyridin-1-yl]-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-[(4r)-3-aminocarbonyl-4-pyridin-4-ylcarbonyl-4h-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
InChIKey FPZCWRGJBUDVSB-MXUAFQDZSA-N
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