[(2R,3S,4R,5R)-5-[6-(2-Aminoethylamino)Purin-9-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Hydrogen Phosphate

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Properties Simple | Detailed

Formula C23H23N8O14P2
IUPAC Name [[(5z)-5-[[6-(2-aminoethynylamino)-5-methylidyneammonio-2,5-dihydropyrimidin-4-yl]imino]-3,4-dioxo-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(5s)-5-[2-(oxaziren-3-yl)pent-3-ynylamino]-3,4-dioxo-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 697.421 g·mol−1
Heat of Formation 237.0 ± 16.7 kJ·mol−1
Dipole Moment 8.65 ± 1.08 D
Volume 642.99 Å 3
Surface Area 515.95 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy -3.01 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-[6-(2-aminoethylamino)-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5r)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
InChIKey QDIRJGBLIZPDDJ-BSLNIGMPSA-O
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