7-Cyclopentyl-2-[[1-Methyl-5-(4-Methylpiperazine-1-Carbonyl)-2H-Pyrrol-1-Ium-2-Ylium-3-Yl]Amino]Pyrrolo[2,3-D]Pyrimidine-1,3-Diium-4A-Ide-6-Carboxamide

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Formula C23H31N8O2
IUPAC Name 7-cyclopentyl-2-[[1-methyl-5-(4-methylpiperazine-1-carbonyl)-2h-pyrrol-1-ium-2-ylium-3-yl]amino]pyrrolo[2,3-d]pyrimidine-1,3-diium-4a-ide-6-carboxamide
Molecular Mass 451.545 g·mol−1
Heat of Formation 7.0 ± 16.7 kJ·mol−1
Dipole Moment 3.02 ± 1.08 D
Volume 540.23 Å 3
Surface Area 455.61 Å 2
HOMO Energy -8.14 ± 0.55 eV
LUMO Energy 2.30 ± eV
Point Group Symmetry C1
InChIKey GJUKWXJYMMXYGW-UHFFFAOYSA-O
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