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

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Properties Simple | Detailed

Formula C20H26IN6O16P3
IUPAC Name (2r,3r,4s,5r)-5-[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]-4-phosphonooxy-tetrahydrofuran-3-yl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)tetrahydrofuran-3-olate
Molecular Mass 826.277 g·mol−1
Heat of Formation -3236.2 ± 16.7 kJ·mol−1
Dipole Moment 8.11 ± 1.08 D
Volume 751.74 Å 3
Surface Area 528.88 Å 2
HOMO Energy -7.96 ± 0.55 eV
LUMO Energy -1.63 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-5-[[(2r,3r,4r,5r)-5-(6-amino-9-purinyl)-2-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]-4-phosphonooxy-3-tetrahydrofuranyl]oxymethyl]-4-hydroxy-2-(3-iodo-1-pyridin-1-iumyl)-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]-4-phosphonooxy-oxolan-3-yl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)oxolan-3-olate
  • (2r,3r,4s,5r)-5-[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]-4-phosphonooxy-tetrahydrofuran-3-yl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-5-[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]-4-phosphonooxyoxolan-3-yl]oxymethyl]-4-hydroxy-2-(3-iodopyridin-1-ium-1-yl)oxolan-3-olate
  • 3-inadp
  • 3-iodopyridine-adenine dinucleotide phosphate
CAS Number(s)
  • 71187-05-8
InChIKey CQFJPMRGOPHIEG-HISDBWNOSA-N
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