Formula |
C17H18ClN7S |
IUPAC Name |
(1s,5r)-3-(5-chloro-6-ethyl-2-pyrimidin-5-ylsulfanyl-pyrrolo[2,3-d]pyrimidin-7-ium-6-ylium-4-yl)-3-azabicyclo[3.1.0]hexan-6-amine |
Molecular Mass |
387.890 g·mol−1 |
Heat of Formation |
468.3 ± 16.7 kJ·mol−1 |
Dipole Moment |
3.03 ± 1.08 D |
Volume |
426.18 Å 3 |
Surface Area |
372.07 Å 2 |
HOMO Energy |
-8.47 ± 0.55 eV |
LUMO Energy |
1.06 ± eV |
Point Group Symmetry |
C1
|
InChIKey |
OOKWYXHTSPTWDS-MSRIBSCDSA-N |
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Elements |
H
C
N
S
Cl
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