5-Bromo-7-(5-Deoxy-5-{Isopropyl[3-({[4-(2-Methyl-2-Propanyl)Phenyl]Carbamoyl}Amino)Propyl]Amino}-β-D-Ribofuranosyl)-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine

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Formula C28H41BrN7O4
IUPAC Name 1-[3-[[(2r,3s,4r,5r)-5-(4-amino-5-bromo-pyrrolo[2,3-d]pyrimidine-1,3-diium-4a-id-7-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl-isopropyl-amino]propyl]-3-(4-tert-butylphenyl)urea
Molecular Mass 619.574 g·mol−1
Heat of Formation -583.3 ± 16.7 kJ·mol−1
Dipole Moment 5.36 ± 1.08 D
Volume 699.34 Å 3
Surface Area 515.89 Å 2
HOMO Energy -8.52 ± 0.55 eV
LUMO Energy -0.33 ± eV
Point Group Symmetry C1
InChIKey IQCKJUKAQJINMK-HUBRGWSESA-N
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Elements H C O Br N