3-[(2R,3Ar,5R,6R,6Ar)-5-[[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Ium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxymethyl]-2,6-Dihydroxy-3A,5,6,6A-Tetrahydrofuro[2,3-D][1,3]Oxathiol-2-Yl]Propanoic Acid

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Formula C19H27N5O16P2S
IUPAC Name 3-[(2r,3ar,5r,6r,6ar)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-ium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2,6-dihydroxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]oxathiol-2-yl]propanoic acid
Molecular Mass 675.454 g·mol−1
Heat of Formation -3246.5 ± 16.7 kJ·mol−1
Dipole Moment 3.21 ± 1.08 D
Volume 670.23 Å 3
Surface Area 561.83 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy -1.31 ± eV
Point Group Symmetry C1
InChIKey DLPJYEOHCQEPAR-IOFPOCHNSA-N
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