[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-[[[(2R,3S,4R,5R)-5-(4-Carbamoyl-5H-Thiazol-3-Ium-5-Id-2-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Methyl]Phosphinic Acid

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Formula C20H28N7O13P2S
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[[(2r,3s,4r,5r)-5-(4-carbamoyl-5h-thiazol-3-ium-5-id-2-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]methyl]phosphinic acid
Molecular Mass 668.488 g·mol−1
Heat of Formation -2396.8 ± 16.7 kJ·mol−1
Dipole Moment 4.57 ± 1.08 D
Volume 685.37 Å 3
Surface Area 567.77 Å 2
HOMO Energy -9.23 ± 0.55 eV
LUMO Energy -1.28 ± eV
Point Group Symmetry C1
InChIKey PLALDLSPVNQBJG-HVIRUEHBSA-O
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