2-Amino-9-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Hydroxymethyl)Tetrahydrofuran-2-Yl]-8-(4-Phenylanilino)-3H-Purine-1,7-Diium-4-Id-6-One

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Properties Simple | Detailed

Formula C22H23N6O5
IUPAC Name 2-amino-9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8-(4-phenylanilino)-3h-purine-1,7-diium-4-id-6-one
Molecular Mass 451.455 g·mol−1
Heat of Formation -391.1 ± 16.7 kJ·mol−1
Dipole Moment 11.50 ± 1.08 D
Volume 495.01 Å 3
Surface Area 422.73 Å 2
HOMO Energy -8.21 ± 0.55 eV
LUMO Energy -0.36 ± eV
Point Group Symmetry C1
InChIKey GSWMZIVFJWVWFL-WVSUBDOOSA-P
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