[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4S)-5-[7,8-Dimethyl-5-(3-Methylbutanoyl)-2,4-Dioxo-1H-Benzo[G]Pteridin-10-Yl]-2,3,4-Trihydroxy-Pentyl] Hydrogen Phosphate

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Formula C32H43N9O16P2++++
IUPAC Name [(e)-[(2r)-2-(6-amino-3h-purine-1,7-diium-4-id-9-yl)-3-hydroxy-2h-furan-5-ylidene]methyl] dihydrogen phosphate; hydron; [(z)-3-hydroxy-5-[5-[(1z)-1-hydroxy-3-methyl-buta-1,3-dienyl]-7,8-dimethyl-2,4-dioxo-benzo[g]pteridine-5,10-diium-10-yl]-4-oxo-pent-2-enoxy]-oxido-phosphanide; trihydrate
Molecular Mass 875.714 g·mol−1
Heat of Formation -3002.2 ± 16.7 kJ·mol−1
Dipole Moment 26.37 ± 1.08 D
Volume 982.28 Å 3
Surface Area 774.92 Å 2
HOMO Energy -6.65 ± 0.55 eV
LUMO Energy -2.60 ± eV
Point Group Symmetry C1
InChIKey CXENQOVRLDMZEP-KQGUAMSLSA-N
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