3-Methylxanthine
Compound with spectra: 3 NMR, 2 FTIR, 2 Raman, and 5 MS (GC)
| 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 |
| Copyright | Copyright © 2009-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Sigma-Aldrich Inc. |
| Source of Spectrum | Forensic Spectral Research |
| Catalog Number | 22,252-6 |
| Copyright | Copyright © 1980, 1981-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Fluka AG, Buchs, Switzerland |
| Solvent | Dimethyl sulfoxide-d6; Reference=TMS Spectrometer= Bruker AC-300 |
| Copyright | Copyright © 2016-2025 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
|---|---|
| Solvent | CD3OD |
| Copyright | Copyright © 2016-2025 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Solvent | DMSO-d6 |
| Copyright | Copyright © 2012-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Sigma-Aldrich Inc. |
| Source of Spectrum | Forensic Spectral Research |
| Catalog Number | 222526 |
| Copyright | Copyright © 2017-2025 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2017-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Catalog Number | 222526 |
| Copyright | Copyright © 2024-2025 DigiLab GmbH and Wiley-VCH GmbH. All Rights Reserved. |
|---|---|
| Source of Spectrum | DigiLab GmbH (C) 2024 |
| Technique | GC/MS |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | O-3-182-2 |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | EP-1671-0-0 |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | JZ-1992-1416-0 |
| Copyright | Copyright © 2020-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Spectrum | G4-62-1574-3 |
| Copyright | Copyright © 2018-2025 Sigma-Aldrich Co. LLC. - Database Compilation Copyright © 2018-2025 John Wiley & Sons, Inc. All Rights Reserved. |
|---|---|
| Source of Sample | Aldrich |
| Source of Spectrum | Sigma-Aldrich Co. LLC. |
| Catalog Number | 222526 |
| Technique | Mull |
- Xanthine, 3-methyl-
- 1H-purine-2,6-dione, 3,7-dihydro-3-methyl-
- 3-Methyl-7H-purine-2,6-dione
- 3-Methyl-7H-purine-2,6-quinone
- 3,7-Dihydro-3-methyl-1H-purine-2,6-dione
- 3-Methyl-3,9-dihydro-1H-purine-2,6-dione
- 3-Methyl-3,9-dihydro-purine-2,6-dione
- CCRIS 5817
- 3 MX
- EINECS 214-058-1
- NSC 515466
- 2,6-Dihydroxy-3-methylpurine
6H-Purin-6-one, 2-amino-3,7-dihydro-3-methyl-
4-Methyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7(4H,6H)-dione
[1,2,5]oxadiazolo[3,4-d]pyrimidine-5,7(4H,6H)-dione, 4-methyl-
PFWLFWPASULGAN-UHFFFAOYSA-N
LFTORIGMRAACBY-UHFFFAOYSA-N
Xanthine, 3-methyl-2-thio-
[(6-oxo-6,7-dihydro-1H-purin-2-yl)amino]acetic acid
6-Methylfurazano[3,4-d]pyrimidine-5,7(4H,6H)-dione
6H-Purin-6-one, 2-amino-1,9-dihydro-9-methyl-
7-Methylguanine
| Title | Journal or Book | Year |
|---|---|---|
| 6-Methoxy-7-methyl-8-oxoguanine, an Unusual Purine from the Ascidian Symplegma rubra | Journal of Natural Products | 1999 |
This compound is available in the following databases:
Sigma-Aldrich Library of Raman Spectra
Author: Wiley/Sigma-Aldrich
Wiley, on behalf of Merck KGaA Darmstadt, Germany, releases the Sigma-Aldrich Library of Raman Spectra, featuring over 6,480 high-quality Raman spectra. Learn more.
Mass Spectra of Designer Drugs 2024
Author: Peter Rösner
This library enables fast and reliable identification of the latest illegal designer drugs. It is updated annually. Learn more.
KnowItAll NMR Spectral Library
Author: Wiley
The KnowItAll NMR Spectral Library offers a comprehensive collection of NMR reference spectra, including NMR, CNMR, and XNMR, and covers a wide range of compounds including organics, polymers, monomers, metabolites, and more. Learn more.
KnowItAll IR, Raman, and UV-Vis Spectral Libraries
Author: Wiley
The KnowItAll IR, Raman, and UV-Vis spectral libraries offer access to the world's largest collection of IR, Raman, and UV-Vis spectra, including the renowned Sadtler spectra. The libraries include a wide range of compounds from pure organics to industrial compounds. Learn more.
KnowItAll Mass Spectral Library
Author: Wiley
The KnowItAll Mass Spectral Library offers a comprehensive collection of mass spectra, including the renowned Wiley Registry, and access to a wide range of compounds including pure organics, drugs, steroids, additives, geochemicals, petrochemicals, biomarkers, and more. Learn more.