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2',3'-di-o-Acetyl-5'-S-fluoro-5'-S-(4-chlorophenyl)-5'-thioadenosine

View entire compound with spectra: 2 NMR

2',3'-di-o-Acetyl-5'-S-fluoro-5'-S-(4-chlorophenyl)-5'-thioadenosine
SpectraBase Compound ID FlmiFRcno3A
InChI InChI=1S/C20H19ClFN5O5S/c1-9(28)30-14-15(17(22)33-12-5-3-11(21)4-6-12)32-20(16(14)31-10(2)29)27-8-26-13-18(23)24-7-25-19(13)27/h3-8,14-17,20H,1-2H3,(H2,23,24,25)/t14-,15+,16-,17-,20-/m0/s1
InChIKey PZLAOUBGXXTXHT-WFNPHZEWSA-N
Mol Weight 495.91 g/mol
Molecular Formula C20H19ClFN5O5S
Exact Mass 495.077946 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FTOv4sat7yn
Name 2',3'-di-o-Acetyl-5'-S-fluoro-5'-S-(4-chlorophenyl)-5'-thioadenosine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 495.077945764 u
Formula C20H19ClFN5O5S
InChI InChI=1S/C20H19ClFN5O5S/c1-9(28)30-14-15(17(22)33-12-5-3-11(21)4-6-12)32-20(16(14)31-10(2)29)27-8-26-13-18(23)24-7-25-19(13)27/h3-8,14-17,20H,1-2H3,(H2,23,24,25)/t14-,15+,16-,17-,20-/m0/s1
InChIKey PZLAOUBGXXTXHT-WFNPHZEWSA-N
Molecular Weight 495.913 g/mol
SMILES C=1N=C(C2=C(N1)N(C=N2)[C@@]1([C@@](OC(=O)C)([C@@](OC(=O)C)([C@@](O1)([C@@](F)(SC1=CC=C(Cl)C=C1)[H])[H])[H])[H])[H])N