[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] 4-Chlorobenzoate

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Properties Simple | Detailed

Formula C17H17ClN5O8P
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] 4-chlorobenzoate
Molecular Mass 485.772 g·mol−1
Heat of Formation -1402.9 ± 16.7 kJ·mol−1
Dipole Moment 2.91 ± 1.08 D
Volume 494.06 Å 3
Surface Area 421.14 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
InChIKey YFCUNXOTGULEGR-XNIJJKJLSA-O
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Elements C Cl H O N P