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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

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3K7HVyxHlFi
Name 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-
Alternate Name(s) 1-Methyl-3,7-dihydro-1H-purine-2,6-dione 1-Methyl-3,7-dihydropurine-2,6-dione 1-Methyl-3,9-dihydro-purine-2,6-dione 1-Methyl-7H-xanthine 1-Methylxanthine 2,6-Dihydroxy-1-methylpurine 3,7-Dihydro-1-methyl-1H-purine-2,6-dione Xanthine, 1-methyl- CCRIS 5816 EINECS 228-108-5
CAS Registry Number 6136-37-4
Copyright Copyright © 2020-2024 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
SMILES N1C(N(C(c2c1nc[nH]2)=O)C)=O
SPLASH splash10-0ldi-5900000000-fed7d3c5b74b2c1d7f5b
Source of Spectrum EP-1670-0-0
Wiley ID 1161862