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1-Methylxanthine

View entire compound with spectra: 3 NMR, 1 FTIR, and 1 MS (GC)

1-Methylxanthine
SpectraBase Compound ID EAqwUGpIZ4p
InChI InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-N
Mol Weight 166.14 g/mol
Molecular Formula C6H6N4O2
Exact Mass 166.049075 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID DS7RYRlI4ru
Name 1-Methylxanthine
Source of Sample Sigma-Aldrich Co. LLC.
Catalog Number 280984
Copyright Copyright © 2021-2024 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2021 John Wiley & Sons, Inc. All Rights Reserved.
Formula C6H6N4O2
InChI InChI=1S/C6H6N4O2/c1-10-5(11)3-4(8-2-7-3)9-6(10)12/h2H,1H3,(H,7,8)(H,9,12)
InChIKey MVOYJPOZRLFTCP-UHFFFAOYSA-N
Molecular Weight 166.140 g/mol
Observed nucleus 13C
Purity 98%
Solvent DMSO-d6
Source of Spectrum Sigma-Aldrich Co. LLC.
Synonyms 2,6-Dihydroxy-1-methylpurine
Wiley ID SIAL_13CNMR_013527