(2S)-3-(1,3-Dimethyl-2,6-Dioxo-1,2,3,6-Tetrahydro-7H-Purin-7-Yl)-2-Hydroxypropyl Nicotinate

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Properties Simple | Detailed

Formula C16H17N5O5
IUPAC Name [(2s)-3-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-2-hydroxy-propyl] pyridine-3-carboxylate
Molecular Mass 359.337 g·mol−1
Heat of Formation -591.5 ± 16.7 kJ·mol−1
Dipole Moment 4.92 ± 1.08 D
Volume 399.07 Å 3
Surface Area 360.16 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy 1.73 ± eV
Point Group Symmetry C1
Synonyms
  • 3-pyridinecarboxylic acid [(2s)-3-(1,3-dimethyl-2,6-dioxo-7-purinyl)-2-hydroxypropyl] ester
  • [(2s)-3-(1,3-dimethyl-2,6-dioxo-purin-7-yl)-2-hydroxy-propyl] pyridine-3-carboxylate
  • [(2s)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl] pyridine-3-carboxylate
InChIKey BOCRQEFIMUCXEE-NSHDSACASA-N
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