Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:34:01 UTC |
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Update Date | 2021-09-26 22:52:07 UTC |
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HMDB ID | HMDB0244405 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione |
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Description | ACMC-20dcz1 belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. Based on a literature review very few articles have been published on ACMC-20dcz1. This compound has been identified in human blood as reported by (PMID: 31557052 ). 8-[[(1r)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 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 | COCCN1C(NC(CO)C2=CC(OC)=C(OC)C=C2)=NC2=C1C(=O)N(C)C(=O)N2C InChI=1S/C20H27N5O6/c1-23-17-16(18(27)24(2)20(23)28)25(8-9-29-3)19(22-17)21-13(11-26)12-6-7-14(30-4)15(10-12)31-5/h6-7,10,13,26H,8-9,11H2,1-5H3,(H,21,22) |
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Synonyms | Not Available |
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Chemical Formula | C20H27N5O6 |
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Average Molecular Weight | 433.465 |
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Monoisotopic Molecular Weight | 433.196133609 |
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IUPAC Name | 8-{[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione |
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Traditional Name | 8-{[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione |
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CAS Registry Number | Not Available |
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SMILES | COCCN1C(NC(CO)C2=CC(OC)=C(OC)C=C2)=NC2=C1C(=O)N(C)C(=O)N2C |
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InChI Identifier | InChI=1S/C20H27N5O6/c1-23-17-16(18(27)24(2)20(23)28)25(8-9-29-3)19(22-17)21-13(11-26)12-6-7-14(30-4)15(10-12)31-5/h6-7,10,13,26H,8-9,11H2,1-5H3,(H,21,22) |
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InChI Key | VZLFAVFWNOZVFM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as xanthines. These are purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Imidazopyrimidines |
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Sub Class | Purines and purine derivatives |
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Direct Parent | Xanthines |
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Alternative Parents | |
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Substituents | - Xanthine
- 6-oxopurine
- Purinone
- Dimethoxybenzene
- O-dimethoxybenzene
- Alkaloid or derivatives
- Anisole
- Phenol ether
- Phenoxy compound
- Methoxybenzene
- Alkyl aryl ether
- Pyrimidone
- Aminoimidazole
- Monocyclic benzene moiety
- N-substituted imidazole
- Pyrimidine
- Benzenoid
- Vinylogous amide
- Azole
- Heteroaromatic compound
- Imidazole
- Urea
- Lactam
- Azacycle
- Dialkyl ether
- Ether
- Organic oxide
- Amine
- Organonitrogen compound
- Organooxygen compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Alcohol
- Primary alcohol
- Organic oxygen compound
- 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 SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 195.743 | 30932474 | DeepCCS | [M-H]- | 193.385 | 30932474 | DeepCCS | [M-2H]- | 226.829 | 30932474 | DeepCCS | [M+Na]+ | 202.573 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TMS,isomer #1 | COCCN1C(N(C(CO[Si](C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C | 3398.3 | Semi standard non polar | 33892256 | 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TMS,isomer #1 | COCCN1C(N(C(CO[Si](C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C | 3264.0 | Standard non polar | 33892256 | 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TMS,isomer #1 | COCCN1C(N(C(CO[Si](C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C | 4535.8 | Standard polar | 33892256 | 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TBDMS,isomer #1 | COCCN1C(N(C(CO[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C(C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C | 3802.7 | Semi standard non polar | 33892256 | 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TBDMS,isomer #1 | COCCN1C(N(C(CO[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C(C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C | 3635.3 | Standard non polar | 33892256 | 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione,2TBDMS,isomer #1 | COCCN1C(N(C(CO[Si](C)(C)C(C)(C)C)C2=CC=C(OC)C(OC)=C2)[Si](C)(C)C(C)(C)C)=NC2=C1C(=O)N(C)C(=O)N2C | 4577.5 | 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 - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0udi-1109800000-342cd46cfc005a34dbff | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (TMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione GC-MS (TBDMS_1_2) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 10V, Positive-QTOF | splash10-001i-0000900000-0587b1a74b0102a39a3e | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 20V, Positive-QTOF | splash10-00lr-0014900000-5137c45165def11799cd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 40V, Positive-QTOF | splash10-01p5-0319100000-c44c73cd7c08645e18cd | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 10V, Negative-QTOF | splash10-001i-0001900000-2a74bfe21d81e1df8acb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 20V, Negative-QTOF | splash10-00dl-0009100000-cc5edf9220f1cc0b291c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 8-[[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione 40V, Negative-QTOF | splash10-0ac9-0129000000-4f4015fa82833c194781 | 2021-10-12 | Wishart Lab | View Spectrum |
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