[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl [(2R,3S,4R,5R)-5-(3-Carbamoyl-1(4H)-Pyridinyl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl Dihydrogen Diphosphate

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Properties Simple | Detailed

Formula C21H29N7O14P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(3-carbamoyl-4h-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 665.441 g·mol−1
Heat of Formation -2728.7 ± 16.7 kJ·mol−1
Dipole Moment 2.61 ± 1.08 D
Volume 685.8 Å 3
Surface Area 557.32 Å 2
HOMO Energy -8.44 ± 0.55 eV
LUMO Energy -1.69 ± eV
Point Group Symmetry C1
Synonyms
  • 1,4-dihydronicotinamide adenine dinucleotide
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5r)-5-(3-carbamoyl-4h-pyridin-1-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-[[(2r,3s,4r,5r)-5-(3-carbamoyl-4h-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-phosphinic acid
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-5-(3-carbamoyl-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-carbamoyl-4h-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-(3-aminocarbonyl-4h-pyridin-1-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
  • adenosine 5'-(trihydrogen pyrophosphate), 5'->5'-ester with 1,4-dihydro-1-beta-d-ribofuranosylnicotinamide (8ci)
  • adenosine pyrophosphate, 5'->5'-ester with 1,4-dihydro-1-beta-d-ribofuranosylnicotinamide (7ci)
  • nicotinamide adenine dinucleotide (reduced)
InChIKey BOPGDPNILDQYTO-NNYOXOHSSA-N
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