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 19:21:52 UTC |
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Update Date | 2021-09-26 23:14:51 UTC |
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HMDB ID | HMDB0258148 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide |
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Description | N-[5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on N-[5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-n-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide 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 | CC(N(CC1=CN=C(C)N=C1N)C=O)=C(CCO)SSCC=C InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18) |
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Synonyms | Value | Source |
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N-[5-Hydroxy-3-(prop-2-en-1-yldisulphanyl)pent-2-en-2-yl]-N-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]formamide | Generator | Allithiamine hydrochloride | MeSH |
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Chemical Formula | C15H22N4O2S2 |
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Average Molecular Weight | 354.49 |
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Monoisotopic Molecular Weight | 354.118418312 |
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IUPAC Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide |
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Traditional Name | N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-en-1-yldisulfanyl)pent-2-en-2-yl]formamide |
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CAS Registry Number | Not Available |
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SMILES | CC(N(CC1=CN=C(C)N=C1N)C=O)=C(CCO)SSCC=C |
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InChI Identifier | InChI=1S/C15H22N4O2S2/c1-4-7-22-23-14(5-6-20)11(2)19(10-21)9-13-8-17-12(3)18-15(13)16/h4,8,10,20H,1,5-7,9H2,2-3H3,(H2,16,17,18) |
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InChI Key | WNCAVNGLACHSRZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrimidines and pyrimidine derivatives |
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Direct Parent | Aminopyrimidines and derivatives |
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Alternative Parents | |
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Substituents | - Aminopyrimidine
- Primary aromatic amine
- Imidolactam
- Tertiary carboxylic acid amide
- Heteroaromatic compound
- Amino acid or derivatives
- Carboxamide group
- Organic disulfide
- Allyl sulfur compound
- Sulfenyl compound
- Azacycle
- Carboxylic acid derivative
- Hydrocarbon derivative
- Primary amine
- Primary alcohol
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organic oxygen compound
- Amine
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredictor | Adduct Type | CCS Value (Å2) | Reference |
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DeepCCS | [M+H]+ | 172.872 | 30932474 | DeepCCS | [M-H]- | 170.514 | 30932474 | DeepCCS | [M-2H]- | 203.424 | 30932474 | DeepCCS | [M+Na]+ | 178.965 | 30932474 |
Predicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C | 3154.3 | Semi standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C | 2829.3 | Standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C | 4293.1 | Standard polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TMS,isomer #2 | C=CCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C | 3052.8 | Semi standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TMS,isomer #2 | C=CCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C | 2862.2 | Standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TMS,isomer #2 | C=CCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C | 4201.2 | Standard polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,3TMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C | 3059.8 | Semi standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,3TMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C | 2865.3 | Standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,3TMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C)[Si](C)(C)C | 3880.6 | Standard polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TBDMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C(C)(C)C | 3482.9 | Semi standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TBDMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C(C)(C)C | 3233.8 | Standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TBDMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N[Si](C)(C)C(C)(C)C | 4300.3 | Standard polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TBDMS,isomer #2 | C=CCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3433.2 | Semi standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TBDMS,isomer #2 | C=CCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3279.8 | Standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,2TBDMS,isomer #2 | C=CCSSC(CCO)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 4192.0 | Standard polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,3TBDMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3584.2 | Semi standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,3TBDMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3445.2 | Standard non polar | 33892256 | N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[5-hydroxy-3-(prop-2-enyldisulfanyl)pent-2-en-2-yl]formamide,3TBDMS,isomer #1 | C=CCSSC(CCO[Si](C)(C)C(C)(C)C)=C(C)N(C=O)CC1=CN=C(C)N=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 3969.2 | Standard polar | 33892256 |
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