(2-Amino-2-Oxo-Ethyl)Sulfanyl-[[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-Phosphinic Acid

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Properties Simple | Detailed

Formula C12H19N6O13P3S
IUPAC Name (2-amino-2-oxo-ethyl)sulfanyl-[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-phosphinic acid
Molecular Mass 580.298 g·mol−1
Heat of Formation -2998.4 ± 16.7 kJ·mol−1
Dipole Moment 5.58 ± 1.08 D
Volume 553.46 Å 3
Surface Area 439.75 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -1.58 ± eV
Point Group Symmetry C1
InChIKey QPVBDQPGWNLENX-JJNLEZRASA-O
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