1-(β,Gamma-Epoxypropyl)-8-Bromotheobromine

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Formula C10H15BrN4O3
IUPAC Name 8-bromo-3,7-dimethyl-1-[[(2r)-oxiran-2-yl]methyl]purine-4,5,8,9-tetraide-2,6-dione
Molecular Mass 319.155 g·mol−1
Heat of Formation -204.4 ± 16.7 kJ·mol−1
Dipole Moment 4.39 ± 1.08 D
Volume 293.48 Å 3
Surface Area 266.31 Å 2
HOMO Energy -9.18 ± 0.55 eV
LUMO Energy 2.20 ± eV
Point Group Symmetry C1
InChIKey DERCBYABBPFWFG-YFKPBYRVSA-N
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Elements H C O Br N