| Record Information |
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| Version | 2.0 |
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| Created at | 2024-06-04 17:28:24 UTC |
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| Updated at | 2025-06-11 00:41:06 UTC |
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| NP-MRD ID | NP0333363 |
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| Natural Product DOI | https://doi.org/10.57994/2731 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common Name | methyl ester 5 |
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| Description | Methyl ester 5 belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. Based on a literature review very few articles have been published on methyl ester 5. |
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| Structure | COC(=O)CC1=C(N=C2N1C=NC1=C2N=CN1)[C@H](C)O InChI=1S/C12H13N5O3/c1-6(18)9-7(3-8(19)20-2)17-5-15-11-10(12(17)16-9)13-4-14-11/h4-6,18H,3H2,1-2H3,(H,13,14)/t6-/m0/s1 |
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| Synonyms | Not Available |
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| Chemical Formula | C12H13N5O3 |
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| Average Mass | 275.2680 Da |
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| Monoisotopic Mass | 275.10184 Da |
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| IUPAC Name | methyl 2-{8-[(1S)-1-hydroxyethyl]-3H-imidazo[2,1-f]purin-7-yl}acetate |
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| Traditional Name | methyl 2-{8-[(1S)-1-hydroxyethyl]-3H-imidazo[2,1-f]purin-7-yl}acetate |
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| CAS Registry Number | Not Available |
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| SMILES | COC(=O)CC1=C(N=C2N1C=NC1=C2N=CN1)[C@H](C)O |
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| InChI Identifier | InChI=1S/C12H13N5O3/c1-6(18)9-7(3-8(19)20-2)17-5-15-11-10(12(17)16-9)13-4-14-11/h4-6,18H,3H2,1-2H3,(H,13,14)/t6-/m0/s1 |
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| InChI Key | BWRRLJFZHWDYIV-LURJTMIESA-N |
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| Experimental Spectra |
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| | Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 1H NMR Spectrum (1D, 600 MHz, C3D6O, experimental) | zyqci@163.com | Beijing Institute of Pharmacology & Toxicology | yang | 2024-06-04 | View Spectrum |
| | Predicted Spectra |
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| Not Available | | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | Not Available |
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| Chemical Taxonomy |
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| Description | This compound belongs to the class of organic compounds known as purines and purine derivatives. These are aromatic heterocyclic compounds containing a purine moiety, which is formed a pyrimidine-ring ring fused to an imidazole ring. |
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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 | Purines and purine derivatives |
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| Alternative Parents | |
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| Substituents | - Purine
- Fatty acid methyl ester
- Fatty acid ester
- Fatty acyl
- Pyrimidine
- 1,6-dihydropyrimidine
- Hydropyrimidine
- Heteroaromatic compound
- Methyl ester
- Imidazole
- Azole
- Secondary alcohol
- Carboxylic acid ester
- Formamidine
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Carboximidamide
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Amidine
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Aromatic alcohol
- Organooxygen compound
- Organonitrogen compound
- 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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| Physical Properties |
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| State | Not Available |
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| Experimental 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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| Predicted Properties | |
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