Benzyl N-[(1S)-1-[[(1S,2S)-3-[3-(6-Aminopurine-1,3,7-Triium-9-Yl)Propylamino]-1-Ethyl-2-Hydroxy-3-Oxo-Propyl]Carbamoyl]-3-Methyl-Butyl]Carbamate

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Formula C27H38N8O5
IUPAC Name benzyl n-[(1s)-1-[[(1s,2s)-3-[3-(6-aminopurine-1,3,7-triium-9-yl)propylamino]-1-ethyl-2-hydroxy-3-oxo-propyl]carbamoyl]-3-methyl-butyl]carbamate
Molecular Mass 554.641 g·mol−1
Heat of Formation -737.8 ± 16.7 kJ·mol−1
Dipole Moment 3.06 ± 1.08 D
Volume 676.02 Å 3
Surface Area 582.08 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
InChIKey VSQVDWBRFZXLMX-ONTIZHBOSA-O
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