Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 21:07:31 UTC |
---|
Update Date | 2021-09-26 22:51:16 UTC |
---|
HMDB ID | HMDB0243910 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione |
---|
Description | 1-isobutyl-3-methylxanthine belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review a significant number of articles have been published on 1-isobutyl-3-methylxanthine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-methyl-1-(2-methylpropyl)-7h-purine-2,6-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
---|
Structure | CC(C)CN1C(=O)N(C)C2=C(NC=N2)C1=O InChI=1S/C10H14N4O2/c1-6(2)4-14-9(15)7-8(12-5-11-7)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) |
---|
Synonyms | Not Available |
---|
Chemical Formula | C10H14N4O2 |
---|
Average Molecular Weight | 222.248 |
---|
Monoisotopic Molecular Weight | 222.111675707 |
---|
IUPAC Name | 3-methyl-1-(2-methylpropyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
---|
Traditional Name | 3-methyl-1-(2-methylpropyl)-7H-purine-2,6-dione |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC(C)CN1C(=O)N(C)C2=C(NC=N2)C1=O |
---|
InChI Identifier | InChI=1S/C10H14N4O2/c1-6(2)4-14-9(15)7-8(12-5-11-7)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12) |
---|
InChI Key | DZAZIOFIVCEFLH-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Imidazopyrimidines |
---|
Sub Class | Purines and purine derivatives |
---|
Direct Parent | Xanthines |
---|
Alternative Parents | |
---|
Substituents | - Xanthine
- 6-oxopurine
- Purinone
- Alkaloid or derivatives
- Pyrimidone
- Pyrimidine
- Azole
- Imidazole
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Urea
- Azacycle
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Organic oxide
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione,1TMS,isomer #1 | CC(C)CN1C(=O)C2=C(N=CN2[Si](C)(C)C)N(C)C1=O | 2000.9 | Semi standard non polar | 33892256 | 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione,1TMS,isomer #1 | CC(C)CN1C(=O)C2=C(N=CN2[Si](C)(C)C)N(C)C1=O | 2118.9 | Standard non polar | 33892256 | 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione,1TMS,isomer #1 | CC(C)CN1C(=O)C2=C(N=CN2[Si](C)(C)C)N(C)C1=O | 2645.6 | Standard polar | 33892256 | 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione,1TBDMS,isomer #1 | CC(C)CN1C(=O)C2=C(N=CN2[Si](C)(C)C(C)(C)C)N(C)C1=O | 2223.9 | Semi standard non polar | 33892256 | 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione,1TBDMS,isomer #1 | CC(C)CN1C(=O)C2=C(N=CN2[Si](C)(C)C(C)(C)C)N(C)C1=O | 2321.2 | Standard non polar | 33892256 | 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione,1TBDMS,isomer #1 | CC(C)CN1C(=O)C2=C(N=CN2[Si](C)(C)C(C)(C)C)N(C)C1=O | 2706.7 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-5910000000-eba3ddffd15db95e64ee | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione 10V, Positive-QTOF | splash10-00xr-0790000000-8e50b5fc3dd0ffb66220 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione 20V, Positive-QTOF | splash10-014i-1900000000-7ed3646b81fd02919688 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione 40V, Positive-QTOF | splash10-0002-9400000000-66fece6bca4435f043bd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione 10V, Negative-QTOF | splash10-00di-0090000000-14f107ab451165ea0139 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione 20V, Negative-QTOF | splash10-01b9-4690000000-a02ee832295962abc8c2 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-1-(2-methylpropyl)-7H-purine-2,6-dione 40V, Negative-QTOF | splash10-00kf-9000000000-e6d2734c3185d9ec94f4 | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|