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

View entire compound with spectra: 2 NMR

2',3'-di-o-Acetyl-5'-S-fluoro-5'-S-(4-methoxyphenyl)-5'-thioadenosine
SpectraBase Compound ID 6bJ788UXL4z
InChI InChI=1S/C21H22FN5O6S/c1-10(28)31-15-16(18(22)34-13-6-4-12(30-3)5-7-13)33-21(17(15)32-11(2)29)27-9-26-14-19(23)24-8-25-20(14)27/h4-9,15-18,21H,1-3H3,(H2,23,24,25)/t15-,16+,17-,18-,21-/m0/s1
InChIKey BFTPIKJPXYQTKH-UONLAYADSA-N
Mol Weight 491.49 g/mol
Molecular Formula C21H22FN5O6S
Exact Mass 491.127483 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JdZeA5m1Wzi
Name 2',3'-di-o-Acetyl-5'-S-fluoro-5'-S-(4-methoxyphenyl)-5'-thioadenosine
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 491.127482779 u
Formula C21H22FN5O6S
InChI InChI=1S/C21H22FN5O6S/c1-10(28)31-15-16(18(22)34-13-6-4-12(30-3)5-7-13)33-21(17(15)32-11(2)29)27-9-26-14-19(23)24-8-25-20(14)27/h4-9,15-18,21H,1-3H3,(H2,23,24,25)/t15-,16+,17-,18-,21-/m0/s1
InChIKey BFTPIKJPXYQTKH-UONLAYADSA-N
Molecular Weight 491.494 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(OC)C=C1)[H])[H])[H])[H])[H])N