2'-Deoxy-N-Methyladenosine 3',5'-Bis(Dihydrogen Phosphate)

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Formula C11H17N5O9P2
IUPAC Name [(2r,3s,5r)-5-[6-(methylamino)purin-9-yl]-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
Molecular Mass 425.228 g·mol−1
Heat of Formation -1980.0 ± 16.7 kJ·mol−1
Dipole Moment 4.91 ± 1.08 D
Volume 422.08 Å 3
Surface Area 372.8 Å 2
HOMO Energy -8.66 ± 0.55 eV
LUMO Energy -0.40 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,5r)-5-(6-methylamino-9-purinyl)-2-(phosphonooxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate
  • [(2r,3s,5r)-5-(6-methylaminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
  • [(2r,3s,5r)-5-(6-methylaminopurin-9-yl)-2-(phosphonooxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
InChIKey CCPLITQNIFLYQB-XLPZGREQSA-N
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