[(2S,4Ar,5Ar,6S,7R,8R,9S,9As,10As)-2-Butyl-4A,7-Dihydroxy-6,8-Bis(Methylamino)-4-Oxo-3,5A,6,7,8,9,9A,10A-Octahydro-2H-Benzo[Blah]Pyrano[Blah][1,4]Dioxin-9-Yl] [(2R,3S,4S,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate

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Formula C27H42N7O13P
IUPAC Name [(2s,4ar,5ar,6s,7r,8r,9s,9as,10as)-2-butyl-4a,7-dihydroxy-6,8-bis(methylamino)-4-oxo-3,5a,6,7,8,9,9a,10a-octahydro-2h-benzo[blah]pyrano[blah][1,4]dioxin-9-yl] [(2r,3s,4s,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 703.635 g·mol−1
Heat of Formation -2420.7 ± 16.7 kJ·mol−1
Dipole Moment 3.87 ± 1.08 D
Volume 777.49 Å 3
Surface Area 543.48 Å 2
HOMO Energy -8.78 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
InChIKey KBMLGGNBMARJPB-SZCIQYQRSA-O
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