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Theophylline
SpectraBase Compound ID 7oFTOtVeiU8
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)
InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Mol Weight 180.17 g/mol
Molecular Formula C7H8N4O2
Exact Mass 180.064726 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID D0oWSZOBBLV
Name 1,3-Dimethyl-1H-purine-2,6(1H,3H)-dione
CAS Registry Number 58-55-9
Copyright Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Formula C7H8N4O2
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)
InChIKey ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Instrument Name Varian XL-100
Literature Reference G.B. Bennett, W.R. Simpson, R.B.Mason, J. Org. Chem. 42, 221 (1977).
NMR Standard TMS
Origin Chemical Concepts. A Wiley Division. Weinheim, Germany
Solvent CDCl3