Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-10 22:10:14 UTC |
---|
Update Date | 2021-09-26 22:53:16 UTC |
---|
HMDB ID | HMDB0245062 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 2-Chloroadenine |
---|
Description | 2-chloro-3H-purin-6-amine belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. Based on a literature review very few articles have been published on 2-chloro-3H-purin-6-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chloroadenine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Chloroadenine 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/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11) |
---|
Synonyms | Not Available |
---|
Chemical Formula | C5H4ClN5 |
---|
Average Molecular Weight | 169.57 |
---|
Monoisotopic Molecular Weight | 169.0155228 |
---|
IUPAC Name | 2-chloro-7H-purin-6-amine |
---|
Traditional Name | 2-chloro-7H-purin-6-amine |
---|
CAS Registry Number | Not Available |
---|
SMILES | NC1=NC(Cl)=NC2=C1NC=N2 |
---|
InChI Identifier | InChI=1S/C5H4ClN5/c6-5-10-3(7)2-4(11-5)9-1-8-2/h1H,(H3,7,8,9,10,11) |
---|
InChI Key | HBJGQJWNMZDFKL-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as 6-aminopurines. These are purines that carry an amino group at position 6. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Imidazopyrimidines |
---|
Sub Class | Purines and purine derivatives |
---|
Direct Parent | 6-aminopurines |
---|
Alternative Parents | |
---|
Substituents | - 6-aminopurine
- Aminopyrimidine
- 2-halopyrimidine
- Halopyrimidine
- Aryl chloride
- Aryl halide
- Imidolactam
- Pyrimidine
- Heteroaromatic compound
- Azole
- Imidazole
- Azacycle
- Organochloride
- Organonitrogen compound
- Primary amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organopnictogen compound
- Amine
- Organohalogen 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 |
---|
2-Chloroadenine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC(Cl)=NC2=C1[NH]C=N2 | 2047.3 | Semi standard non polar | 33892256 | 2-Chloroadenine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC(Cl)=NC2=C1[NH]C=N2 | 1979.4 | Standard non polar | 33892256 | 2-Chloroadenine,1TMS,isomer #1 | C[Si](C)(C)NC1=NC(Cl)=NC2=C1[NH]C=N2 | 3076.0 | Standard polar | 33892256 | 2-Chloroadenine,1TMS,isomer #2 | C[Si](C)(C)N1C=NC2=NC(Cl)=NC(N)=C21 | 1994.9 | Semi standard non polar | 33892256 | 2-Chloroadenine,1TMS,isomer #2 | C[Si](C)(C)N1C=NC2=NC(Cl)=NC(N)=C21 | 1945.9 | Standard non polar | 33892256 | 2-Chloroadenine,1TMS,isomer #2 | C[Si](C)(C)N1C=NC2=NC(Cl)=NC(N)=C21 | 2856.0 | Standard polar | 33892256 | 2-Chloroadenine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC(Cl)=NC2=C1[NH]C=N2)[Si](C)(C)C | 1993.6 | Semi standard non polar | 33892256 | 2-Chloroadenine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC(Cl)=NC2=C1[NH]C=N2)[Si](C)(C)C | 2058.4 | Standard non polar | 33892256 | 2-Chloroadenine,2TMS,isomer #1 | C[Si](C)(C)N(C1=NC(Cl)=NC2=C1[NH]C=N2)[Si](C)(C)C | 2665.5 | Standard polar | 33892256 | 2-Chloroadenine,2TMS,isomer #2 | C[Si](C)(C)NC1=NC(Cl)=NC2=C1N([Si](C)(C)C)C=N2 | 2062.4 | Semi standard non polar | 33892256 | 2-Chloroadenine,2TMS,isomer #2 | C[Si](C)(C)NC1=NC(Cl)=NC2=C1N([Si](C)(C)C)C=N2 | 1991.7 | Standard non polar | 33892256 | 2-Chloroadenine,2TMS,isomer #2 | C[Si](C)(C)NC1=NC(Cl)=NC2=C1N([Si](C)(C)C)C=N2 | 2541.2 | Standard polar | 33892256 | 2-Chloroadenine,3TMS,isomer #1 | C[Si](C)(C)N(C1=NC(Cl)=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C | 2025.8 | Semi standard non polar | 33892256 | 2-Chloroadenine,3TMS,isomer #1 | C[Si](C)(C)N(C1=NC(Cl)=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C | 2123.8 | Standard non polar | 33892256 | 2-Chloroadenine,3TMS,isomer #1 | C[Si](C)(C)N(C1=NC(Cl)=NC2=C1N([Si](C)(C)C)C=N2)[Si](C)(C)C | 2304.5 | Standard polar | 33892256 | 2-Chloroadenine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1[NH]C=N2 | 2255.3 | Semi standard non polar | 33892256 | 2-Chloroadenine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1[NH]C=N2 | 2146.2 | Standard non polar | 33892256 | 2-Chloroadenine,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1[NH]C=N2 | 3116.2 | Standard polar | 33892256 | 2-Chloroadenine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=NC2=NC(Cl)=NC(N)=C21 | 2256.0 | Semi standard non polar | 33892256 | 2-Chloroadenine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=NC2=NC(Cl)=NC(N)=C21 | 2118.7 | Standard non polar | 33892256 | 2-Chloroadenine,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)N1C=NC2=NC(Cl)=NC(N)=C21 | 2909.0 | Standard polar | 33892256 | 2-Chloroadenine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C | 2358.6 | Semi standard non polar | 33892256 | 2-Chloroadenine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C | 2476.1 | Standard non polar | 33892256 | 2-Chloroadenine,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC2=C1[NH]C=N2)[Si](C)(C)C(C)(C)C | 2684.4 | Standard polar | 33892256 | 2-Chloroadenine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2 | 2445.8 | Semi standard non polar | 33892256 | 2-Chloroadenine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2 | 2387.5 | Standard non polar | 33892256 | 2-Chloroadenine,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)NC1=NC(Cl)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2 | 2612.1 | Standard polar | 33892256 | 2-Chloroadenine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C | 2597.6 | Semi standard non polar | 33892256 | 2-Chloroadenine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C | 2714.5 | Standard non polar | 33892256 | 2-Chloroadenine,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C1=NC(Cl)=NC2=C1N([Si](C)(C)C(C)(C)C)C=N2)[Si](C)(C)C(C)(C)C | 2549.1 | Standard polar | 33892256 |
|
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloroadenine GC-MS (Non-derivatized) - 70eV, Positive | splash10-014i-2900000000-e092a74c70ae5958037a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloroadenine 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 - 2-Chloroadenine 10V, Negative-QTOF | splash10-014i-0900000000-d98d3c06d513d1e530ec | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroadenine 20V, Negative-QTOF | splash10-014i-0900000000-03fe59749ba100be665d | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroadenine 40V, Negative-QTOF | splash10-0a7l-9500000000-8c22f1b81efcaffdf074 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroadenine 10V, Positive-QTOF | splash10-00di-0900000000-fa3ec9f7b8f59958cd43 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroadenine 20V, Positive-QTOF | splash10-00di-0900000000-fa3ec9f7b8f59958cd43 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloroadenine 40V, Positive-QTOF | splash10-0a4i-9800000000-6df82433615137bfa129 | 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 |
|
---|