(2S)-4-[[(2S,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl-(Carboxylatomethyl)Sulfonio]-2-Azaniumyl-Butanoate

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Formula C16H24N6O7S+
IUPAC Name (2s)-4-[[(2s,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-(carboxylatomethyl)sulfonio]-2-azaniumyl-butanoate
Molecular Mass 444.463 g·mol−1
Heat of Formation -883.5 ± 16.7 kJ·mol−1
Dipole Moment 12.34 ± 1.08 D
Volume 480.37 Å 3
Surface Area 402.89 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy -1.74 ± eV
Point Group Symmetry C1
InChIKey KJOJIZLWVBEIPZ-SBZSCLMQSA-P
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