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Diethyl-2-[4-[(2-amino-6-chloro-9H-purin-9-yl)-methyl]-1H-1,2,3-triazol-1-yl]-acetamidoethylphosphonate

View entire compound with spectra: 2 NMR

Diethyl-2-[4-[(2-amino-6-chloro-9H-purin-9-yl)-methyl]-1H-1,2,3-triazol-1-yl]-acetamidoethylphosphonate
SpectraBase Compound ID HdJczCgpYH5
InChI InChI=1S/C15H21ClN9O4P/c1-3-28-30(27,29-4-2)9-19-11(26)7-25-6-10(22-23-25)5-24-8-18-12-13(16)20-15(17)21-14(12)24/h6,8H,3-5,7,9H2,1-2H3,(H,19,26)(H2,17,20,21)
InChIKey NCLITBYTBPCNHM-UHFFFAOYSA-N
Mol Weight 457.82 g/mol
Molecular Formula C15H21ClN9O4P
Exact Mass 457.114265 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GU76NNXrrSi
Name Diethyl-2-[4-[(2-amino-6-chloro-9H-purin-9-yl)-methyl]-1H-1,2,3-triazol-1-yl]-acetamidoethylphosphonate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 457.114264886 u
Formula C15H21ClN9O4P
InChI InChI=1S/C15H21ClN9O4P/c1-3-28-30(27,29-4-2)9-19-11(26)7-25-6-10(22-23-25)5-24-8-18-12-13(16)20-15(17)21-14(12)24/h6,8H,3-5,7,9H2,1-2H3,(H,19,26)(H2,17,20,21)
InChIKey NCLITBYTBPCNHM-UHFFFAOYSA-N
Molecular Weight 457.819 g/mol
SMILES C=1(N=C(C2=C(N1)N(C=N2)CC1=CN(N=N1)CC(NCP(=O)(OCC)OCC)=O)Cl)N