Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 15:25:35 UTC |
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Update Date | 2021-09-26 23:10:39 UTC |
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HMDB ID | HMDB0255642 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Nitrobenzyl-6-thioinosine |
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Description | Nitrobenzyl-6-thioinosine belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. Based on a literature review a significant number of articles have been published on Nitrobenzyl-6-thioinosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Nitrobenzyl-6-thioinosine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Nitrobenzyl-6-thioinosine 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. |
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Structure | OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2NC=NC3=S)C(O)(C1O)[N+]([O-])=O InChI=1S/C17H17N5O6S/c23-7-11-13(24)17(25,22(26)27)16(28-11,6-10-4-2-1-3-5-10)21-9-20-12-14(21)18-8-19-15(12)29/h1-5,8-9,11,13,23-25H,6-7H2,(H,18,19,29) |
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Synonyms | Not Available |
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Chemical Formula | C17H17N5O6S |
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Average Molecular Weight | 419.41 |
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Monoisotopic Molecular Weight | 419.089954461 |
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IUPAC Name | 9-[2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)-3-nitrooxolan-2-yl]-6,9-dihydro-3H-purine-6-thione |
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Traditional Name | 9-[2-benzyl-3,4-dihydroxy-5-(hydroxymethyl)-3-nitrooxolan-2-yl]-3H-purine-6-thione |
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CAS Registry Number | Not Available |
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SMILES | OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2NC=NC3=S)C(O)(C1O)[N+]([O-])=O |
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InChI Identifier | InChI=1S/C17H17N5O6S/c23-7-11-13(24)17(25,22(26)27)16(28-11,6-10-4-2-1-3-5-10)21-9-20-12-14(21)18-8-19-15(12)29/h1-5,8-9,11,13,23-25H,6-7H2,(H,18,19,29) |
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InChI Key | YRDGIFPBFBQFND-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as purine nucleosides. Purine nucleosides are compounds comprising a purine base attached to a ribosyl or deoxyribosyl moiety. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Purine nucleosides |
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Sub Class | Not Available |
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Direct Parent | Purine nucleosides |
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Alternative Parents | |
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Substituents | - Purine nucleoside
- Glycosyl compound
- C-glycosyl compound
- Purinethione
- Purine
- Imidazopyrimidine
- Pyrimidinethione
- Benzenoid
- Pyrimidine
- N-substituted imidazole
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Tetrahydrofuran
- Imidazole
- Azole
- Organic nitro compound
- Secondary alcohol
- C-nitro compound
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic oxoazanium
- Alkanolamine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic zwitterion
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Nitrobenzyl-6-thioinosine,4TMS,isomer #1 | C[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C)C=NC3=S)C(O[Si](C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C | 3416.4 | Semi standard non polar | 33892256 | Nitrobenzyl-6-thioinosine,4TMS,isomer #1 | C[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C)C=NC3=S)C(O[Si](C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C | 3458.5 | Standard non polar | 33892256 | Nitrobenzyl-6-thioinosine,4TMS,isomer #1 | C[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C)C=NC3=S)C(O[Si](C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C | 4090.8 | Standard polar | 33892256 | Nitrobenzyl-6-thioinosine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=S)C(O[Si](C)(C)C(C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C | 4155.2 | Semi standard non polar | 33892256 | Nitrobenzyl-6-thioinosine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=S)C(O[Si](C)(C)C(C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C | 4087.4 | Standard non polar | 33892256 | Nitrobenzyl-6-thioinosine,4TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCC1OC(CC2=CC=CC=C2)(N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=S)C(O[Si](C)(C)C(C)(C)C)([N+](=O)[O-])C1O[Si](C)(C)C(C)(C)C | 4278.0 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (Non-derivatized) - 70eV, Positive | splash10-0zml-9312000000-a7c473898ab47f5f4b7f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_2_6) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_3_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_3_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_3_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TMS_3_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_1_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Nitrobenzyl-6-thioinosine GC-MS (TBDMS_2_5) - 70eV, Positive | Not Available | 2021-11-04 | Wishart Lab | View Spectrum |
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