[(3Ar,4R,6R,6As)-2-[2-[(1S)-2-Amino-1-Hydroxy-Ethyl]Phenyl]-4-(6-Aminopurine-1,3,7-Triium-9-Yl)-3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3,2]Dioxaborol-6-Yl]Methyl Dihydrogen Phosphate

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Formula C18H22BN6O8P
IUPAC Name [(3ar,4r,6r,6as)-2-[2-[(1s)-2-amino-1-hydroxy-ethyl]phenyl]-4-(6-aminopurine-1,3,7-triium-9-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaborol-6-yl]methyl dihydrogen phosphate
Molecular Mass 492.187 g·mol−1
Heat of Formation -1645.4 ± 16.7 kJ·mol−1
Dipole Moment 2.44 ± 1.08 D
Volume 518.74 Å 3
Surface Area 425.47 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -1.35 ± eV
Point Group Symmetry C1
InChIKey DGQWSKQXXONNQI-AJKMGBEJSA-O
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