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1-[[1',3'S-Dihydroxy-2'R-butoxy]methyl]thymine, 1'-diphenyl phosphate

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1-[[1',3'S-Dihydroxy-2'R-butoxy]methyl]thymine, 1'-diphenyl phosphate
SpectraBase Compound ID BXNkQ9cQQVm
InChI InChI=1S/C22H25N2O8P/c1-16-13-24(22(27)23-21(16)26)15-29-20(17(2)25)14-30-33(28,31-18-9-5-3-6-10-18)32-19-11-7-4-8-12-19/h3-13,17,20,25H,14-15H2,1-2H3,(H,23,26,27)
InChIKey JTWGIFSLRVWPKZ-UHFFFAOYSA-N
Mol Weight 476.42 g/mol
Molecular Formula C22H25N2O8P
Exact Mass 476.134853 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9scUlQDJWjT
Name 1-[[1',3'S-Dihydroxy-2'R-butoxy]methyl]thymine, 1'-diphenyl phosphate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 476.134852763 u
Formula C22H25N2O8P
InChI InChI=1S/C22H25N2O8P/c1-16-13-24(22(27)23-21(16)26)15-29-20(17(2)25)14-30-33(28,31-18-9-5-3-6-10-18)32-19-11-7-4-8-12-19/h3-13,17,20,25H,14-15H2,1-2H3,(H,23,26,27)
InChIKey JTWGIFSLRVWPKZ-UHFFFAOYSA-N
Molecular Weight 476.422 g/mol
SMILES C(C(C)O)(OCN1C(NC(C(=C1)C)=O)=O)COP(OC1=CC=CC=C1)(=O)OC1=CC=CC=C1