N-{(2E)-3-[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]-2-Propen-1-Yl}-2,3-Dihydroxy-5-Nitrobenzamide

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Properties Simple | Detailed

Formula C19H19N7O8
IUPAC Name n-[(e)-3-[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]allyl]-2,3-dihydroxy-5-nitro-benzamide
Molecular Mass 473.396 g·mol−1
Heat of Formation -666.0 ± 16.7 kJ·mol−1
Dipole Moment 1.02 ± 1.08 D
Volume 500.36 Å 3
Surface Area 443.54 Å 2
HOMO Energy -8.95 ± 0.55 eV
LUMO Energy -1.67 ± eV
Point Group Symmetry C1
Synonyms
  • cl4
  • n-{3-[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-yl]-allyl}-2,3-dihydroxy-5-nitro-benzamide
InChIKey UHHBFOLQOQSPLU-WGRQDFERSA-N
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