[6-Amino-9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-[[Hydroxy-[Hydroxy(Phosphonooxy)Phosphoryl]Oxy-Phosphoryl]Oxymethyl]Tetrahydrofuran-2-Yl]Purine-1,3,7-Triium-8-Yl] Thiocyanate

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Properties Simple | Detailed

Formula C11H15N6O13P3S
IUPAC Name [6-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]tetrahydrofuran-2-yl]purine-1,3,7-triium-8-yl] thiocyanate
Molecular Mass 564.255 g·mol−1
Heat of Formation -2886.1 ± 16.7 kJ·mol−1
Dipole Moment 4.36 ± 1.08 D
Volume 522.59 Å 3
Surface Area 384.41 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -1.40 ± eV
Point Group Symmetry C1
InChIKey KMIQDECMMZVKFX-KQYNXXCUSA-O
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