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

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Properties Simple | Detailed

Formula C28H42BrN7O4
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 620.582 g·mol−1
Heat of Formation -550.8 ± 16.7 kJ·mol−1
Dipole Moment 4.30 ± 1.08 D
Volume 690.39 Å 3
Surface Area 557.96 Å 2
HOMO Energy -8.47 ± 0.55 eV
LUMO Energy -0.50 ± eV
Point Group Symmetry C1
InChIKey PXSXJUMJXLTCEJ-HUBRGWSESA-O
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Elements H C O Br N