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Theophyllinate anion

View entire compound with spectra: 1 NMR

Theophyllinate anion
SpectraBase Compound ID Bc1oRwcy3kx
InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9,12)/p-1
InChIKey GUMTYTFCQLOVQF-UHFFFAOYSA-M
Mol Weight 179.16 g/mol
Molecular Formula C7H7N4O2
Exact Mass 179.0569 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LKfEUAitQRu
Name Theophyllinate anion
CAS Registry Number 46155-92-4
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C7H7N4O2
InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9,12)/p-1
InChIKey GUMTYTFCQLOVQF-UHFFFAOYSA-M
Literature Reference N.H. Agnew, T.G. Appelton, J.R.Hall, J. Chem. Soc. Chem. Comm. 324 (1979).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent D2O