(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-[4-(Hydrazinocarbonyl)-1-Pyridiniumyl]-4-Hydroxytetrahydro-3-Furanolate

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Properties Simple | Detailed

Formula C21H28N8O14P2
IUPAC Name [[(2r,3r)-2-[(4-λ1-azanylazanidylcarbonyl-2,3,5,6-tetrahydropyridine-2,6-diylium-3,4,5-triid-1-yl)methoxy]-3-oxido-4-oxo-butoxy]-oxido-phosphoryl] [(2r,3s,4r,5r)-5-(6-λ1-azanylpurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 678.440 g·mol−1
Heat of Formation -2528.2 ± 16.7 kJ·mol−1
Dipole Moment 4.28 ± 1.08 D
Volume 715.39 Å 3
Surface Area 482.28 Å 2
HOMO Energy -8.00 ± 0.55 eV
LUMO Energy -1.68 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-2-[4-(aminocarbamoyl)pyridin-1-ium-1-yl]-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-oxolan-3-olate
  • (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-[4-(hydrazinecarbonyl)-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-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(4-carbazoylpyridin-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-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-[4-(hydrazinecarbonyl)pyridin-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-[4-(hydrazinecarbonyl)pyridin-1-ium-1-yl]-4-hydroxyoxolan-3-olate
  • adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 4-(hydrazinocarbonyl)-1-beta-d-ribofuranosyl pyridinum hydroxide, inner salt
  • isonicotinoylhydrazide adenine dinucleotide
CAS Number(s)
  • 2668-07-7
InChIKey OVHLHWCJQGBLDX-NNYOXOHSSA-O
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