2'-O-(2-Aminobenzoyl)Adenosine 5'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C17H19N6O8P
IUPAC Name [(2r,3r,4r,5r)-2-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] 2-λ1-azanylbenzene-4-ide-1-carboxylate
Molecular Mass 466.342 g·mol−1
Heat of Formation -1375.6 ± 16.7 kJ·mol−1
Dipole Moment 2.02 ± 1.08 D
Volume 490.54 Å 3
Surface Area 416.28 Å 2
HOMO Energy -8.86 ± 0.55 eV
LUMO Energy -0.61 ± eV
Point Group Symmetry C1
Synonyms
  • 2-aminobenzoic acid [(2r,3r,4r,5r)-2-(6-amino-9-purinyl)-4-hydroxy-5-(phosphonooxymethyl)-3-tetrahydrofuranyl] ester
  • 2-aminobenzoic acid [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] ester
  • [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)oxolan-3-yl] 2-aminobenzoate
  • [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-3-yl] 2-aminobenzoate
InChIKey SVECXPKOHPSQAS-XNIJJKJLSA-N
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