Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 00:25:53 UTC |
---|
Update Date | 2021-09-26 22:57:07 UTC |
---|
HMDB ID | HMDB0247424 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 8-Azaxanthine |
---|
Description | 8-Azaxanthine, also known as xanthazol, belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review a significant number of articles have been published on 8-Azaxanthine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-azaxanthine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-Azaxanthine 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 | InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11) |
---|
Synonyms | Value | Source |
---|
2,3-Dihydrotriazolo[4,5-e]pyrimidine-5,7-dione | ChEBI | 2,6-Dioxy-8-azapurine | ChEBI | Azaxanthine | ChEBI | Xanthazol | ChEBI |
|
---|
Chemical Formula | C4H3N5O2 |
---|
Average Molecular Weight | 153.0989 |
---|
Monoisotopic Molecular Weight | 153.028674365 |
---|
IUPAC Name | 3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol |
---|
Traditional Name | 3H-[1,2,3]triazolo[4,5-d]pyrimidine-5,7-diol |
---|
CAS Registry Number | Not Available |
---|
SMILES | OC1=NC2=C(N=NN2)C(O)=N1 |
---|
InChI Identifier | InChI=1S/C4H3N5O2/c10-3-1-2(8-9-7-1)5-4(11)6-3/h(H3,5,6,7,8,9,10,11) |
---|
InChI Key | KVGVQTOQSNJTJI-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as triazolopyrimidines. These are polycyclic aromatic compounds containing triazole ring fused to a pyrimidine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Triazolopyrimidines |
---|
Sub Class | Not Available |
---|
Direct Parent | Triazolopyrimidines |
---|
Alternative Parents | |
---|
Substituents | - Triazolopyrimidine
- Pyrimidone
- Pyrimidine
- Azole
- Triazole
- Heteroaromatic compound
- Vinylogous amide
- 1,2,3-triazole
- Lactam
- Azacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
|
---|
Molecular Framework | Aromatic heteropolycyclic compounds |
---|
External Descriptors | |
---|
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 |
---|
8-Azaxanthine,3TMS,isomer #1 | C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=NN([Si](C)(C)C)C2=N1 | 2060.9 | Semi standard non polar | 33892256 | 8-Azaxanthine,3TMS,isomer #1 | C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=NN([Si](C)(C)C)C2=N1 | 1977.5 | Standard non polar | 33892256 | 8-Azaxanthine,3TMS,isomer #1 | C[Si](C)(C)OC1=NC(O[Si](C)(C)C)=C2N=NN([Si](C)(C)C)C2=N1 | 2683.0 | Standard polar | 33892256 | 8-Azaxanthine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=NN([Si](C)(C)C(C)(C)C)C2=N1 | 2581.8 | Semi standard non polar | 33892256 | 8-Azaxanthine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=NN([Si](C)(C)C(C)(C)C)C2=N1 | 2611.4 | Standard non polar | 33892256 | 8-Azaxanthine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=NC(O[Si](C)(C)C(C)(C)C)=C2N=NN([Si](C)(C)C(C)(C)C)C2=N1 | 2746.2 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f89-8900000000-5688d990fec5e630d6f2 | 2017-08-28 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-Azaxanthine GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 10V, Positive-QTOF | splash10-0udi-0900000000-c1145a6c300916081a78 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 20V, Positive-QTOF | splash10-0w29-0900000000-ece65b9764a317041f87 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 40V, Positive-QTOF | splash10-0pbi-9500000000-c34a426385004eb2d21a | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 10V, Negative-QTOF | splash10-0udi-0900000000-a913099503b78f4fd059 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 20V, Negative-QTOF | splash10-0006-9400000000-5800e2915a4fcac2c157 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 40V, Negative-QTOF | splash10-0006-9100000000-a8ccbf39245b0a9b237c | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 10V, Positive-QTOF | splash10-0udi-0900000000-d3f8618885440ba48281 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 20V, Positive-QTOF | splash10-0udi-1900000000-0e8d76d012eda01d3748 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 40V, Positive-QTOF | splash10-0api-9200000000-f3cfeba9121cff430e16 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 10V, Negative-QTOF | splash10-0udi-0900000000-2f66011cbe3fb84d2780 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 20V, Negative-QTOF | splash10-0f6x-9600000000-b768d6410fd3027b1783 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-Azaxanthine 40V, Negative-QTOF | splash10-000x-9100000000-6e1b5f0f09495789709a | 2021-10-12 | Wishart Lab | View Spectrum |
|
---|