N-[(E)-3-[(2R,3S,4R,5R)-3,4-Dihydroxy-5-Purine-1,3,7-Triium-9-Yl-Tetrahydrofuran-2-Yl]Allyl]-2,3-Dihydroxy-5-Nitro-Benzamide

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Properties Simple | Detailed

Formula C19H18N6O8
IUPAC Name n-[(e)-3-[(2r,3s,4r,5r)-3,4-dihydroxy-5-purine-1,3,7-triium-9-yl-tetrahydrofuran-2-yl]allyl]-2,3-dihydroxy-5-nitro-benzamide
Molecular Mass 458.382 g·mol−1
Heat of Formation -686.1 ± 16.7 kJ·mol−1
Dipole Moment 5.91 ± 1.08 D
Volume 484.26 Å 3
Surface Area 387.5 Å 2
HOMO Energy -9.56 ± 0.55 eV
LUMO Energy 1.59 ± eV
Point Group Symmetry C1
InChIKey SBAQAQAFFWNLCV-QFIYFXBNSA-O
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