5'-O-{Hydroxy[(Hydroxy{[(4E)-6-(4-Hydroxy-6-Methoxy-7-Methyl-3-Oxo-1,3-Dihydro-2-Benzofuran-5-Yl)-4-Methyl-4-Hexen-1-Yl]Oxy}Phosphoryl)Methyl]Phosphoryl}Adenosine

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Properties Simple | Detailed

Formula C12H29N5O13P2
IUPAC Name [(2r,3s,4r,5r)-5-(6-amino-2,8-dihydropurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-[[methoxy(oxido)phosphoryl]methyl]phosphinate tetrahydrate
Molecular Mass 513.332 g·mol−1
Heat of Formation -2450.5 ± 16.7 kJ·mol−1
Dipole Moment 6.60 ± 1.08 D
Volume 781.39 Å 3
Surface Area 658.21 Å 2
HOMO Energy -9.20 ± 0.55 eV
LUMO Energy -0.81 ± eV
Point Group Symmetry C1
Synonyms
  • {[5-(6-amino-purin-9-yl)-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]-hydroxy-phosphorylmethyl}-phosphonic acid mono-[(e)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-isobenzofuran-5-yl)-4-methyl-hex-4-enyl] ester
InChIKey GEDBIZYYBQEOSL-XSWWPAJNSA-N
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