N-[4-(3-Amino-1-Hydroxy-5,6,6A,7,9,9A-Hexahydro-8H-Pyrrolo[3',4':4,5]Pyrido[2,3-D]Pyrimidin-8-Yl)Benzoyl]Glutamic Acid

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Formula C21H25N6O6+
IUPAC Name (2s)-2-[[4-[(6ar,8s,9as)-3-amino-1-oxo-5,6,6a,7,9,9a-hexahydropyrrolo[1,2]pyrido[4,5-b]pyrimidin-4-ium-2-id-8-yl]benzoyl]amino]pentanedioic acid
Molecular Mass 457.460 g·mol−1
Heat of Formation -854.3 ± 16.7 kJ·mol−1
Dipole Moment 14.19 ± 1.08 D
Volume 519.37 Å 3
Surface Area 443.86 Å 2
HOMO Energy -8.38 ± 0.55 eV
LUMO Energy -0.21 ± eV
Point Group Symmetry C1
InChIKey RQJAUJZEWQYMCU-XBFCOCLRSA-N
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