2-Amino-9-[(27R,28R,29R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,69S,102R,103S,104S,105S,106S)-39-(2-Amino-6-Oxo-Purine-3,9-Diium-9-Yl)-40-(6-Aminopurin-9-Ium-9-Yl)-69-[(4-Aminopyrrolo[3,2-D]Pyrimidin-5-Ium-4A-Ylium-1,4-Diid-7-Yl)Methyl]-102,103,104,105,106-Pentahydroxy-35,36,37-Trimethoxy-102,103,104,105,106-Pentaoxo-85,86,87,88,89,90,91,92,93,94,95,96,97,98-Tetradecaoxa-59,69-Diaza-102Λ5,103Λ5,104Λ5,105Λ5,106Λ5-Pentaphosphapentacyclo[Blah.Blah.Blah.Blah.Blah.Blah]Heptatetracontan-38-Yl]Purine-3,9-Diium-6-One

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Formula C51H79N21O29P5+++
IUPAC Name 2-amino-9-[(27r,28r,29r,30r,31r,32r,33r,34r,35r,36r,37r,38r,39r,40r,69s,102r,103s,104s,105s,106s)-39-(2-amino-6-oxo-purine-3,9-diium-9-yl)-40-(6-aminopurin-9-ium-9-yl)-69-[(4-aminopyrrolo[3,2-d]pyrimidin-5-ium-4a-ylium-1,4-diid-7-yl)methyl]-102,103,104,105,106-pentahydroxy-35,36,37-trimethoxy-102,103,104,105,106-pentaoxo-85,86,87,88,89,90,91,92,93,94,95,96,97,98-tetradecaoxa-59,69-diaza-102λ5,103λ5,104λ5,105λ5,106λ5-pentaphosphapentacyclo[blah.blah.blah.blah.blah.blah]heptatetracontan-38-yl]purine-3,9-diium-6-one
Molecular Mass 1605.165 g·mol−1
Heat of Formation -5115.6 ± 16.7 kJ·mol−1
Dipole Moment 20.45 ± 1.08 D
Volume 1674.14 Å 3
Surface Area 1299.75 Å 2
HOMO Energy -8.70 ± 0.55 eV
LUMO Energy -0.94 ± eV
Point Group Symmetry C1
InChIKey YNSYAXCUUCCTQT-DFLHJNKYSA-T
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