[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl [(2R,3S,4R,5S)-5-(6-Carbamoyl-2-Pyridinyl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Dihydrogen Diphosphate (Non-Preferred Name)

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Properties Simple | Detailed

Formula C21H29N7O14P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5s)-5-(6-carbamoyl-1,4-dihydropyridin-4-id-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 665.441 g·mol−1
Heat of Formation -2496.5 ± 16.7 kJ·mol−1
Dipole Moment 30.16 ± 1.08 D
Volume 675.24 Å 3
Surface Area 570.68 Å 2
HOMO Energy -8.18 ± 0.55 eV
LUMO Energy -3.73 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5s)-5-(6-carbamoyl-2-pyridyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5s)-5-(6-carbamoyl-2-pyridyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [[(2r,3s,4r,5s)-5-(6-aminocarbonylpyridin-2-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
InChIKey LFERELMXERXKKQ-KMXXXSRASA-N
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