[[(2R,3S,4S)-5-[(4As)-7,8-Dimethyl-2,4-Dioxo-4A,5-Dihydrobenzo[G]Pteridin-1-Ium-10-Yl]-2,3,4-Trihydroxy-Pentoxy]-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate

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Formula C27H35N9O15P2
IUPAC Name [[(2r,3s,4s)-5-[(4as)-7,8-dimethyl-2,4-dioxo-4a,5-dihydrobenzo[g]pteridin-1-ium-10-yl]-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl hydrogen phosphate
Molecular Mass 787.566 g·mol−1
Heat of Formation -2800.1 ± 16.7 kJ·mol−1
Dipole Moment 2.40 ± 1.08 D
Volume 815.71 Å 3
Surface Area 690.04 Å 2
HOMO Energy -8.49 ± 0.55 eV
LUMO Energy -1.92 ± eV
Point Group Symmetry C1
InChIKey PUYFSHYJOPDCNK-LDVRFEIFSA-O
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