| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 05:02:42 UTC |
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| Update Date | 2016-11-09 01:15:45 UTC |
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| Accession Number | CHEM018175 |
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| Identification |
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| Common Name | Metrifudil |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| TH-322Metrifudil | ChEMBL | | N-((2-Methylphenyl)methyl)adenosine | MeSH |
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| Chemical Formula | C18H21N5O4 |
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| Average Molecular Mass | 371.397 g/mol |
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| Monoisotopic Mass | 371.159 g/mol |
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| CAS Registry Number | 23707-33-7 |
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| IUPAC Name | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(2-methylphenyl)methyl]amino}-9H-purin-9-yl)oxolane-3,4-diol |
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| Traditional Name | (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(2-methylphenyl)methyl]amino}purin-9-yl)oxolane-3,4-diol |
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| SMILES | [H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(NCC4=CC=CC=C4C)N=CN=C23)[C@]([H])(O)[C@]1([H])O |
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| InChI Identifier | InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)/t12-,14-,15-,18-/m1/s1 |
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| InChI Key | OOEMZCZWZXHBKW-SCFUHWHPSA-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
- N-glycosyl compound
- 6-alkylaminopurine
- 6-aminopurine
- Pentose monosaccharide
- Imidazopyrimidine
- Purine
- Benzylamine
- Aminopyrimidine
- Secondary aliphatic/aromatic amine
- Toluene
- Benzenoid
- Monocyclic benzene moiety
- Monosaccharide
- N-substituted imidazole
- Imidolactam
- Pyrimidine
- Tetrahydrofuran
- Azole
- Imidazole
- Heteroaromatic compound
- Secondary alcohol
- Organoheterocyclic compound
- Oxacycle
- Azacycle
- Secondary amine
- Organonitrogen compound
- Hydrocarbon derivative
- Alcohol
- Organic oxygen compound
- Amine
- Organooxygen compound
- Organopnictogen compound
- Primary alcohol
- Organic nitrogen 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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0394000000-cec3719dddcee3c7ddb0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-1790000000-76055111cb206bdc3443 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-1940000000-3a1e8aa2dae73cd2b802 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00dr-0289000000-f1b54139be581244d8b7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0290000000-fe64d361b2bf1cf811a5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-2960000000-19761d8900c2f5a2c22e | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 65710 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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