(2R,3R,4R,5R)-5-({[{[(2R,3R,4R,5R)-2-(6-Amino-9H-Purin-9-Yl)-4-Hydroxy-5-({[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Methyl)Tetrahydro-3-Furanyl]Oxy}(Hydroxy)Phosphoryl]Oxy}Methyl)-2-(3-Amino-1-Pyridiniumyl)-4-Hydroxytetrahydro-3-Furanolate

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Properties Simple | Detailed

Formula C20H28N7O16P3
IUPAC Name (2r,3r,4s,5r)-5-[[[(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-aminopyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
Molecular Mass 715.395 g·mol−1
Heat of Formation -3320.0 ± 16.7 kJ·mol−1
Dipole Moment 3.96 ± 1.08 D
Volume 701.49 Å 3
Surface Area 473.14 Å 2
HOMO Energy -7.94 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-5-[[[(2r,3r,4r,5r)-2-(6-amino-9-purinyl)-4-hydroxy-5-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]-3-tetrahydrofuranyl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-amino-1-pyridin-1-iumyl)-4-hydroxy-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[[(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]oxolan-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-aminopyridin-1-ium-1-yl)-4-hydroxy-oxolan-3-olate
  • (2r,3r,4s,5r)-5-[[[(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-aminopyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-5-[[[(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-aminopyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
  • 3-aminopyridine adenine dinucleotide phosphate
  • 5'-(trihydrogen diphosphate) 2'-(dihydrogen phosphate), 5'-5'-ester with 3-amino-1-beta-d-ribofuranosylpyridinium, hydroxide, inner salt
CAS Number(s)
  • 54758-28-0
InChIKey BAXCQRTXEORKEF-HISDBWNOSA-N
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