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

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Properties Simple | Detailed

Formula C21H27N5O6S+
IUPAC Name (2s)-2-[[4-[(1r)-4-(2,6-diamino-4-oxo-1h-pyrimidin-5-yl)-1-methylsulfanylbutyl]benzoyl]amino]pentanedioic acid
Molecular Mass 477.534 g·mol−1
Heat of Formation -1040.7 ± 16.7 kJ·mol−1
Dipole Moment 6.00 ± 1.08 D
Volume 556.35 Å 3
Surface Area 487.22 Å 2
HOMO Energy -8.54 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
InChIKey GEZLAVXTPLTVRU-LSDHHAIUSA-N
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