Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-12 00:04:01 UTC |
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Update Date | 2021-09-26 23:18:14 UTC |
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HMDB ID | HMDB0260225 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate |
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Description | 5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoate 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 very few articles have been published on 5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate 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 | NC1=NC=NC2=C1N=CN2C1OC(CO)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O InChI=1S/C24H21N5O6/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(32)20(16(10-30)34-23)35-24(33)15-9-5-4-8-14(15)18(31)13-6-2-1-3-7-13/h1-9,11-12,16,19-20,23,30,32H,10H2,(H2,25,26,27) |
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Synonyms | Value | Source |
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5-(6-Amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoic acid | Generator | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoic acid | Generator |
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Chemical Formula | C24H21N5O6 |
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Average Molecular Weight | 475.461 |
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Monoisotopic Molecular Weight | 475.149183416 |
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IUPAC Name | 5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoate |
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Traditional Name | 5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl 2-benzoylbenzoate |
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CAS Registry Number | Not Available |
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SMILES | NC1=NC=NC2=C1N=CN2C1OC(CO)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O |
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InChI Identifier | InChI=1S/C24H21N5O6/c25-21-17-22(27-11-26-21)29(12-28-17)23-19(32)20(16(10-30)34-23)35-24(33)15-9-5-4-8-14(15)18(31)13-6-2-1-3-7-13/h1-9,11-12,16,19-20,23,30,32H,10H2,(H2,25,26,27) |
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InChI Key | UKRZSIDKTBMBEG-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
- Benzophenone
- Aryl-phenylketone
- Diphenylmethane
- N-glycosyl compound
- Glycosyl compound
- Pentose monosaccharide
- Benzoate ester
- 6-aminopurine
- Purine
- Imidazopyrimidine
- Benzoic acid or derivatives
- Aryl ketone
- Benzoyl
- Aminopyrimidine
- Imidolactam
- Benzenoid
- Pyrimidine
- N-substituted imidazole
- Monosaccharide
- Monocyclic benzene moiety
- Heteroaromatic compound
- Tetrahydrofuran
- Imidazole
- Azole
- Secondary alcohol
- Ketone
- Carboxylic acid ester
- Amino acid or derivatives
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Primary alcohol
- Organooxygen compound
- Organonitrogen compound
- Amine
- 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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[(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C | 3992.2 | Semi standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C | 3773.2 | Standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #1 | C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C | 5370.4 | Standard polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #2 | C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1 | 3958.5 | Semi standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #2 | C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1 | 3831.3 | Standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #2 | C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1 | 5379.7 | Standard polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #3 | C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21 | 3927.9 | Semi standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #3 | C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21 | 3781.1 | Standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TMS,isomer #3 | C[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C21 | 5302.2 | Standard polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,4TMS,isomer #1 | C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1 | 3954.0 | Semi standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,4TMS,isomer #1 | C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1 | 3699.5 | Standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,4TMS,isomer #1 | C[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O[Si](C)(C)C)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1 | 4972.0 | Standard polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C | 4425.5 | Semi standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C | 4345.5 | Standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(CO[Si](C)(C)C(C)(C)C)C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C1O[Si](C)(C)C(C)(C)C | 5502.2 | Standard polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1 | 4379.5 | Semi standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1 | 4422.5 | Standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OC(=O)C1=CC=CC=C1C(=O)C1=CC=CC=C1 | 5414.4 | Standard polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21 | 4352.0 | Semi standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21 | 4400.0 | Standard non polar | 33892256 | [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate,3TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1C(OC(=O)C2=CC=CC=C2C(=O)C2=CC=CC=C2)C(CO)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C21 | 5348.6 | 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 - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-5892300000-ddf5fdec2c2cc9943901 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_1_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_2_2) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_2_3) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - [(2R,5R)-5-(6-Aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-benzoylbenzoate GC-MS (TBDMS_2_4) - 70eV, Positive | Not Available | 2021-11-05 | Wishart Lab | View Spectrum |
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