(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)-4-Hydroxy-2-(3-Iodo-1-Pyridiniumyl)Tetrahydro-3-Furanolate

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Properties Simple | Detailed

Formula C20H25IN6O13P2
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]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)tetrahydrofuran-3-olate
Molecular Mass 746.297 g·mol−1
Heat of Formation -2400.6 ± 16.7 kJ·mol−1
Dipole Moment 3.55 ± 1.08 D
Volume 677.8 Å 3
Surface Area 452.05 Å 2
HOMO Energy -7.89 ± 0.55 eV
LUMO Energy 1.52 ± 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]-4-hydroxy-2-(3-iodo-1-pyridin-1-iumyl)-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]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)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]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)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]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)oxolan-3-olate
  • 3-inad
  • 3-iodopyridine-adenine dinucleotide
  • adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-iodo-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt
CAS Number(s)
  • 56541-70-9
InChIKey JCBHIKMAWHWWIU-HISDBWNOSA-N
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