(24R,25S,26S,27R,28R,69S)-69-[(2R)-2-[(1R)-1-(6-Aminopurine-1,3,7-Triium-9-Yl)-2-Oxo-Ethoxy]-3-Oxo-Propoxy]-51-[(1S)-2-(Azepan-1-Yl)-2-Oxo-1-Phenyl-Ethyl]-26,27-Dihydroxy-68-Oxido-68,69-Dioxo-Blahe-30-Carboxamide

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Formula C40H46N12O15P2S
IUPAC Name (24r,25s,26s,27r,28r,69s)-69-[(2r)-2-[(1r)-1-(6-aminopurine-1,3,7-triium-9-yl)-2-oxo-ethoxy]-3-oxo-propoxy]-51-[(1s)-2-(azepan-1-yl)-2-oxo-1-phenyl-ethyl]-26,27-dihydroxy-68-oxido-68,69-dioxo-blahe-30-carboxamide
Molecular Mass 1028.877 g·mol−1
Heat of Formation -2188.5 ± 16.7 kJ·mol−1
Dipole Moment 8.40 ± 1.08 D
Volume 1077.76 Å 3
Surface Area 762.85 Å 2
HOMO Energy -8.72 ± 0.55 eV
LUMO Energy -1.99 ± eV
Point Group Symmetry C1
InChIKey MBEXYSVVZJDECZ-JOWSDNDOSA-P
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