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

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Properties Simple | Detailed

Formula C20H27N7O13P2
IUPAC Name (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-aminopyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
Molecular Mass 635.415 g·mol−1
Heat of Formation -2513.5 ± 16.7 kJ·mol−1
Dipole Moment 5.05 ± 1.08 D
Volume 643.45 Å 3
Surface Area 428.14 Å 2
HOMO Energy -7.80 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-amino-1-pyridin-1-iumyl)-4-hydroxy-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-aminopyridin-1-ium-1-yl)-4-hydroxy-oxolan-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-aminopyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-aminopyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
  • 3-aminopyridine adenine dinucleotide
  • 3-apadn
  • adenosine 5'-(trihydrogen diphosphate), p'-5'-ester with 3-amino-1-beta-d-ribofuranosylpyridinium inner salt
CAS Number(s)
  • 21106-96-7
InChIKey NKCBLVMXMCSJQL-HISDBWNOSA-N
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