Formula |
C22H25BrN6O4S |
IUPAC Name |
(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 |
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
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