(2S)-2-Amino-N-[(2S,3S,4R,5R)-5-[6-(Dimethylamino)Purine-1,3,7-Triium-9-Yl]-4-Hydroxy-2-(Hydroxymethyl)Tetrahydrofuran-3-Yl]-3-(4-Hydroxyphenyl)Propanamide

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Formula C21H27N7O5
IUPAC Name (2s)-2-amino-n-[(2s,3s,4r,5r)-5-[6-(dimethylamino)purine-1,3,7-triium-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-hydroxyphenyl)propanamide
Molecular Mass 457.483 g·mol−1
Heat of Formation -568.0 ± 16.7 kJ·mol−1
Dipole Moment 1.23 ± 1.08 D
Volume 526.02 Å 3
Surface Area 424.32 Å 2
HOMO Energy -8.56 ± 0.55 eV
LUMO Energy -0.34 ± eV
Point Group Symmetry C1
InChIKey KBAVHXOVEMEWTD-YXDKPKCJSA-O
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