N-(2-Aminoethyl)-2-[4-[[2-[4-[[9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Tetrahydrofuran-2-Yl]Purine-1,3,7-Triium-6-Yl]Amino]Phenyl]Acetyl]Amino]Phenyl]Acetamide

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Formula C28H32N8O6
IUPAC Name n-(2-aminoethyl)-2-[4-[[2-[4-[[9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]purine-1,3,7-triium-6-yl]amino]phenyl]acetyl]amino]phenyl]acetamide
Molecular Mass 576.604 g·mol−1
Heat of Formation -661.3 ± 16.7 kJ·mol−1
Dipole Moment 4.90 ± 1.08 D
Volume 667.12 Å 3
Surface Area 565.48 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy 1.79 ± eV
Point Group Symmetry C1
InChIKey JIYDZKIECYVTEP-QZHHGCDDSA-O
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