[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4S)-5-[(10S)-7,8-Dimethyl-2,4-Dioxo-5-(3-Phenylpropanoyl)-6,9-Dihydro-1H-Benzo[G]Pteridine-4A,5A,6,7,8,9,9A,10A-Octaid-10-Yl]-2,3,4-Trihydroxy-Pentyl] Hydrogen Phosphate

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Formula C36H52N9O16P2+
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4s)-5-[(10s)-7,8-dimethyl-2,4-dioxo-5-(3-phenylpropanoyl)-6,9-dihydro-1h-benzo[g]pteridine-4a,5a,6,7,8,9,9a,10a-octaid-10-yl]-2,3,4-trihydroxy-pentyl] hydrogen phosphate
Molecular Mass 928.796 g·mol−1
Heat of Formation -3006.5 ± 16.7 kJ·mol−1
Dipole Moment 6.10 ± 1.08 D
Volume 975.88 Å 3
Surface Area 801.98 Å 2
HOMO Energy -8.06 ± 0.55 eV
LUMO Energy -1.84 ± eV
Point Group Symmetry C1
InChIKey SMGYYGDYNANJGQ-HOTBQXPVSA-S
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