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 14:24:34 UTC |
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Update Date | 2021-09-26 23:09:22 UTC |
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HMDB ID | HMDB0254926 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide |
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Description | N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7h-purin-8-yl)phenoxy]acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide 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 | CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C(C)=O)C=C2)C(=O)N(CCC)C1=O InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30) |
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Synonyms | Value | Source |
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N-(4-Acetylphenyl)-2-(4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)phenoxy)acetamide | MeSH |
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Chemical Formula | C27H29N5O5 |
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Average Molecular Weight | 503.559 |
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Monoisotopic Molecular Weight | 503.216869054 |
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IUPAC Name | N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide |
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Traditional Name | N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide |
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CAS Registry Number | Not Available |
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SMILES | CCCN1C2=C(NC(=N2)C2=CC=C(OCC(=O)NC3=CC=C(C=C3)C(C)=O)C=C2)C(=O)N(CCC)C1=O |
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InChI Identifier | InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30) |
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InChI Key | ZKUCFFYOQOJLGT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- 2-phenylimidazole
- Xanthine
- 6-oxopurine
- Purinone
- Imidazopyrimidine
- Acetophenone
- Purine
- Alkaloid or derivatives
- Anilide
- Phenoxy compound
- Benzoyl
- Phenol ether
- N-arylamide
- Aryl alkyl ketone
- Pyrimidone
- Alkyl aryl ether
- Pyrimidine
- Monocyclic benzene moiety
- Benzenoid
- Azole
- Heteroaromatic compound
- Imidazole
- Vinylogous amide
- Urea
- Secondary carboxylic acid amide
- Carboxamide group
- Lactam
- Azacycle
- Organoheterocyclic compound
- Ether
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxide
- Organonitrogen compound
- Hydrocarbon derivative
- 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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Not Available | 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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N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C)N(CCC)C1=O | 4501.3 | Semi standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C)N(CCC)C1=O | 4250.3 | Standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C)N(CCC)C1=O | 5683.5 | Standard polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #2 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O | 4267.8 | Semi standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #2 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O | 4286.4 | Standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TMS,isomer #2 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)[NH]2)N(CCC)C1=O | 5568.7 | Standard polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O | 4301.2 | Semi standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O | 4039.1 | Standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C)C=C3)N2[Si](C)(C)C)N(CCC)C1=O | 5180.5 | Standard polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O | 4638.7 | Semi standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O | 4420.2 | Standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)NC4=CC=C(C(C)=O)C=C4)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O | 5629.6 | Standard polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #2 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O | 4450.4 | Semi standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #2 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O | 4446.8 | Standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,1TBDMS,isomer #2 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)[NH]2)N(CCC)C1=O | 5539.7 | Standard polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TBDMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O | 4630.2 | Semi standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TBDMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O | 4338.8 | Standard non polar | 33892256 | N-(4-Acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide,2TBDMS,isomer #1 | CCCN1C(=O)C2=C(N=C(C3=CC=C(OCC(=O)N(C4=CC=C(C(C)=O)C=C4)[Si](C)(C)C(C)(C)C)C=C3)N2[Si](C)(C)C(C)(C)C)N(CCC)C1=O | 5194.4 | Standard polar | 33892256 |
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