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9-(trans-2',2'-dioxoperhydrocyclopenta[c]thiin-6'-yl)-9H-adenine

View entire compound with spectra: 1 NMR, and 1 MS (GC)

9-(trans-2',2'-dioxoperhydrocyclopenta[c]thiin-6'-yl)-9H-adenine
SpectraBase Compound ID BbJhegIeiEx
InChI InChI=1S/C13H17N5O2S/c14-12-11-13(16-6-15-12)18(7-17-11)10-3-8-1-2-21(19,20)5-9(8)4-10/h6-10H,1-5H2,(H2,14,15,16)/t8-,9+,10?/m1/s1
InChIKey IEQCLJYXFHHZNQ-ZDGBYWQASA-N
Mol Weight 307.37 g/mol
Molecular Formula C13H17N5O2S
Exact Mass 307.110296 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6C1SZbHxhMo
Name 9-(Trans-2',2'-dioxoperhydrocyclopenta[C]thiin-6'-yl)-9H-adenine
Comments Computed using HOSE algorithm
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Exact Mass 307.110295979 u
Formula C13H17N5O2S
InChI InChI=1S/C13H17N5O2S/c14-12-11-13(16-6-15-12)18(7-17-11)10-3-8-1-2-21(19,20)5-9(8)4-10/h6-10H,1-5H2,(H2,14,15,16)/t8-,9+,10?/m1/s1
InChIKey IEQCLJYXFHHZNQ-ZDGBYWQASA-N
Molecular Weight 307.372 g/mol
SMILES C1=2N(C=NC2C(N)=NC=N1)C1C[C@]2(CS(=O)(=O)CC[C@@]2(C1)[H])[H]