Methyl Trans-4-(3-{6-Amino-9-[(2R,3R,4S,5S)-5-(Ethylcarbamoyl)-3,4-Dihydroxytetrahydro-2-Furanyl]-9H-Purin-2-Yl}-2-Propyn-1-Yl)Cyclohexanecarboxylate

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Formula C23H30N6O6
IUPAC Name methyl 4-[3-[6-amino-9-[(2r,3r,4s,5s)-5-(ethylcarbamoyl)-3,4-dihydroxy-tetrahydrofuran-2-yl]purine-1,3,7-triium-2-yl]prop-2-ynyl]cyclohexanecarboxylate
Molecular Mass 486.521 g·mol−1
Heat of Formation -692.7 ± 16.7 kJ·mol−1
Dipole Moment 4.49 ± 1.08 D
Volume 567.53 Å 3
Surface Area 499.5 Å 2
HOMO Energy -8.92 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
InChIKey FLEVIENZILQUKB-XTWQNQIISA-N
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