(2S)-2-[[4-[2-(2-Amino-4-Oxo-1H-Pyrrolo[2,3-D]Pyrimidin-3-Ium-5-Yl)Ethyl]Benzoyl]Amino]Pentanedioic Acid

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Formula C20H21N5O6
IUPAC Name (2s)-2-[[4-[2-(2-amino-4-oxo-1h-pyrrolo[2,3-d]pyrimidin-3-ium-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Molecular Mass 427.411 g·mol−1
Heat of Formation -854.9 ± 16.7 kJ·mol−1
Dipole Moment 12.52 ± 1.08 D
Volume 483.43 Å 3
Surface Area 428.72 Å 2
HOMO Energy -9.05 ± 0.55 eV
LUMO Energy -0.62 ± eV
Point Group Symmetry C1
InChIKey GMUBVQYOVPTOHL-ZDUSSCGKSA-P
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