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3-Methylxanthine

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3-Methylxanthine
SpectraBase Compound ID 2ptUwWgHUKT
InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
Mol Weight 166.14 g/mol
Molecular Formula C6H6N4O2
Exact Mass 166.049075 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 8N9mL5E0NRu
Name 1H-purine-2,6-dione, 3,7-dihydro-3-methyl-
Author A.V.Yarkov, IPAC, Russia
Copyright Copyright © 2016-2025 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2025 John Wiley & Sons, Inc. All Rights Reserved.
InChI InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
InChIKey GMSNIKWWOQHZGF-UHFFFAOYSA-N
NMR Offset 18.0068
NMR Spectrometer Frequency 500.134
Observed nucleus 1H
Origin 1H_ASIOH_8516_8337
Owner Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State soluted
Solvent DMSO-d6
Source File Reference VendorID: ZERO/005108; IOH_ID: IOH-015342