[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4S)-5-[(16R,21S,22R,30S,38R,39R)-16,22-Dihydroxy-12,13-Dimethyl-26-Oxo-32,33,38,39-Tetrazatetracyclo[Blah.Blah.Blah.Blah.Blah]Heptadeca-3(12),4(13),14-Trien-38-Yl]-2,3,4-Trihydroxy-Pentyl] Hydrogen Phosphate

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Formula C30H43N9O16P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4s)-5-[(16r,21s,22r,30s,38r,39r)-16,22-dihydroxy-12,13-dimethyl-26-oxo-32,33,38,39-tetrazatetracyclo[blah.blah.blah.blah.blah]heptadeca-3(12),4(13),14-trien-38-yl]-2,3,4-trihydroxy-pentyl] hydrogen phosphate
Molecular Mass 847.661 g·mol−1
Heat of Formation -3207.6 ± 16.7 kJ·mol−1
Dipole Moment 3.48 ± 1.08 D
Volume 908.43 Å 3
Surface Area 704.17 Å 2
HOMO Energy -8.13 ± 0.55 eV
LUMO Energy -1.79 ± eV
Point Group Symmetry C1
InChIKey JIPQJEPHOHUOJG-VWUOBWNNSA-N
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