2-(2-Deoxy-3-O-Phosphono-β-D-Erythro-Pentofuranosyl)-7-Hydroxypyrimido[1,6-A]Benzimidazol-1(2H)-One

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Properties Simple | Detailed

Formula C15H19N3O8P++
IUPAC Name [(2r,3s,5r)-2-(hydroxymethyl)-5-(7-hydroxy-1-oxo-4h-pyrimido[1,6-a]benzimidazole-2,5-diium-4,9a-diid-2-yl)tetrahydrofuran-3-yl] dihydrogen phosphate
Molecular Mass 400.300 g·mol−1
Heat of Formation -1485.7 ± 16.7 kJ·mol−1
Dipole Moment 5.48 ± 1.08 D
Volume 406.47 Å 3
Surface Area 355.34 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy -1.22 ± eV
Point Group Symmetry C1
InChIKey JJJAJFXQFVWTCD-SCRDCRAPSA-N
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