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

Molecule SVG Image

Properties Simple | Detailed

Formula C27H32N6O14P2
IUPAC Name [[(2r)-2-[(1r)-1-[(5e)-4-cyano-5-cyanoimino-imidazol-1-yl]-2-oxo-ethoxy]-3-oxo-propoxy]-[4-[(1r,3s)-1,3-diformyl-4-oxo-6,7-dihydro-1h-pyrido[1,2-c][1,3]oxazine-6,7-diide-5-carbonyl]benzene-2,3,5,6-tetraid-1-yl]oxy-phosphoryl]oxy-oxido-oxo-phosphonium
Molecular Mass 726.522 g·mol−1
Heat of Formation -2627.6 ± 16.7 kJ·mol−1
Dipole Moment 7.50 ± 1.08 D
Volume 760.65 Å 3
Surface Area 589.44 Å 2
HOMO Energy -8.27 ± 0.55 eV
LUMO Energy -1.47 ± eV
Point Group Symmetry C1
Synonyms
  • 3-benzoylpyridine-adenine dinucleotide
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-[3-(oxo-phenylmethyl)-4h-pyridin-1-yl]-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-(3-phenylcarbonyl-4h-pyridin-1-yl)oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-5-[3-(benzoyl)-4h-pyridin-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2r,3s,4r,5r)-5-[3-(benzoyl)-4h-pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • bz3pdad
CAS Number(s)
  • 104076-88-2
InChIKey PDQBXNVFMIWCME-XXQHZGKUSA-N
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