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

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Properties Simple | Detailed

Formula C21H27N7O14P2
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-(5-carbamoyl-1,4-dihydropyridin-4-id-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 663.425 g·mol−1
Heat of Formation -2762.3 ± 16.7 kJ·mol−1
Dipole Moment 5.39 ± 1.08 D
Volume 678.26 Å 3
Surface Area 446.81 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.21 ± eV
Point Group Symmetry C1
Synonyms
  • 5-beta-d-ribofuranosylnicotinamide adenine dinucleotide
  • [(2r,3s,4r,5s)-5-(5-aminocarbonylpyridin-1-ium-3-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5s)-5-(5-carbamoyl-3-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5s)-5-(5-carbamoylpyridin-1-ium-3-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
  • cnd
InChIKey UINNILASBHZOTM-KMXXXSRASA-N
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