N-{4-[(1S)-4-(2,4-Diamino-6-Oxo-1,6-Dihydro-5-Pyrimidinyl)-1-(Methylsulfanyl)Butyl]Benzoyl}-L-Glutamic Acid

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Formula C21H28N5O6S
IUPAC Name (2s)-2-[[4-[(1r)-4-(2,4-diamino-6-oxo-1h-pyrimidin-3-ium-5-id-5-yl)-1-methylsulfanyl-butyl]benzoyl]amino]pentanedioic acid
Molecular Mass 478.542 g·mol−1
Heat of Formation -1028.3 ± 16.7 kJ·mol−1
Dipole Moment 8.32 ± 1.08 D
Volume 553.2 Å 3
Surface Area 430.43 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy 2.67 ± eV
Point Group Symmetry C1
InChIKey GEZLAVXTPLTVRU-LSDHHAIUSA-O
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