(S)-Nadphx

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Properties Simple | Detailed

Formula C21H32N7O18P3
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-[(1r,2s)-5-carbamoyl-2-hydroxy-3,4-dihydro-2h-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 763.436 g·mol−1
Heat of Formation -3966.8 ± 16.7 kJ·mol−1
Dipole Moment 6.61 ± 1.08 D
Volume 749.82 Å 3
Surface Area 582.6 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.33 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-[(2s)-5-aminocarbonyl-2-hydroxy-3,4-dihydro-2h-pyridin-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [[(2r,3r,4r,5r)-5-(6-amino-9-purinyl)-3-hydroxy-4-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-[(2s)-5-carbamoyl-2-hydroxy-3,4-dihydro-2h-pyridin-1-yl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl hydrogen phosphate
  • [[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-[(2s)-5-carbamoyl-2-hydroxy-3,4-dihydro-2h-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
InChIKey SZKXTJUOKARGIY-VPHRTNKSSA-N
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