2-Amino-4-[{[5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl}(Ethyl)Sulfonio]Butanoate

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Formula C16H25N6O5S
IUPAC Name (2r)-2-amino-4-[[(2s,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-ethyl-sulfonio]butanoate
Molecular Mass 413.472 g·mol−1
Heat of Formation -588.5 ± 16.7 kJ·mol−1
Dipole Moment 9.34 ± 1.08 D
Volume 450.46 Å 3
Surface Area 338.61 Å 2
HOMO Energy -8.18 ± 0.55 eV
LUMO Energy -1.37 ± eV
Point Group Symmetry C1
InChIKey UBQZUBPODLPCFG-XIFWJBDBSA-O
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