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2-[2-(isobutyrylamino)-6-keto-3H-purin-9-yl]acetic acid tert-butyl ester

View entire compound with spectra: 2 NMR

2-[2-(isobutyrylamino)-6-keto-3H-purin-9-yl]acetic acid tert-butyl ester
SpectraBase Compound ID BKeVahxXwRF
InChI InChI=1S/C15H21N5O4/c1-8(2)12(22)18-14-17-11-10(13(23)19-14)16-7-20(11)6-9(21)24-15(3,4)5/h7-8H,6H2,1-5H3,(H2,17,18,19,22,23)
InChIKey ZKEIBKIITOZQLJ-UHFFFAOYSA-N
Mol Weight 335.36 g/mol
Molecular Formula C15H21N5O4
Exact Mass 335.159354 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AzzMdyMd2Tk
Name 2-[2-(Isobutyrylamino)-6-keto-3H-purin-9-yl]acetic acid tert-butyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 335.159354172 u
Formula C15H21N5O4
InChI InChI=1S/C15H21N5O4/c1-8(2)12(22)18-14-17-11-10(13(23)19-14)16-7-20(11)6-9(21)24-15(3,4)5/h7-8H,6H2,1-5H3,(H2,17,18,19,22,23)
InChIKey ZKEIBKIITOZQLJ-UHFFFAOYSA-N
Molecular Weight 335.364 g/mol
SMILES C1(=O)NC(=NC2=C1N=CN2CC(=O)OC(C)(C)C)NC(=O)C(C)C