(E)-3-[[(2R)-4-[[[5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-3-Phosphonooxy-2-Furyl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoyl-[2-(2,2-Dihydroxyethylsulfanyl)Ethylidene]Ammonium

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Formula C23H37N7O18P3S
IUPAC Name (e)-3-[[(2r)-4-[[[5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-3-phosphonooxy-2-furyl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-hydroxy-3,3-dimethyl-butanoyl]amino]propanoyl-[2-(2,2-dihydroxyethylsulfanyl)ethylidene]ammonium
Molecular Mass 824.562 g·mol−1
Heat of Formation -3753.7 ± 16.7 kJ·mol−1
Dipole Moment 6.02 ± 1.08 D
Volume 841.67 Å 3
Surface Area 696.24 Å 2
HOMO Energy -8.31 ± 0.55 eV
LUMO Energy -1.68 ± eV
Point Group Symmetry C1
InChIKey JMDDPOZNHKSQIZ-QWNKOJSDSA-O
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