(2S)-1-[4-[2-[6-Amino-8-[(6-Bromo-1,3-Benzodioxol-5-Yl)Sulfanyl]Purin-9-Yl]Ethyl]-1-Piperidyl]-2-Hydroxy-Propan-1-One

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Properties Simple | Detailed

Formula C22H25BrN6O4S
IUPAC Name (2s)-1-[4-[2-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purine-1,3,7-triium-9-yl]ethyl]-1-piperidyl]-2-hydroxy-propan-1-one
Molecular Mass 549.441 g·mol−1
Heat of Formation -318.7 ± 16.7 kJ·mol−1
Dipole Moment 5.36 ± 1.08 D
Volume 566.95 Å 3
Surface Area 461.44 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy 1.99 ± eV
Point Group Symmetry C1
InChIKey CVBWTNHDKVVFMI-LBPRGKRZSA-N
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Elements C H O N S Br