[(1S,2S,4S,5S)-4-[2-Iodo-6-(Methylamino)-9H-Purin-9-Yl]-2-(Phosphonooxy)Bicyclo[3.1.0]Hex-1-Yl]Methyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C13H18IN5O8P2
IUPAC Name [(1s,2s,4s,5r)-2-[2-iodo-6-(methylamino)purine-1,3,7-triium-9-yl]-4-phosphonooxy-5-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
Molecular Mass 561.163 g·mol−1
Heat of Formation -1689.5 ± 16.7 kJ·mol−1
Dipole Moment 9.40 ± 1.08 D
Volume 486.51 Å 3
Surface Area 390.14 Å 2
HOMO Energy -8.75 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
InChIKey NMVWLEUONAKGCD-IFVJFDFSSA-N
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