RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0010972 | |
|---|---|---|
| RefMet name | Zalcitabine | |
| Systematic name | 4-amino-1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 211.095692 (neutral) | Calculate m/z:
View other RefMet entries with this exact (neutral) mass: +/- 0.05 amu +/- 0.1 amu +/- 0.2 amu +/- 0.5 amu |
| Formula | C9H13N3O3 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 43203 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 | |
| InChIKey | WREGKURFCTUGRC-POYBYMJQSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | C1C[C@H](n2ccc(N)nc2=O)O[C@@H]1CO
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Nucleic acids | |
| Main Class | Pyrimidines | |
| Sub Class | Pyrimidine ribonucleosides | |
| Distribution of Zalcitabine in NMDR studies | ||
| Species | Plot Species distribution | |
| Sample source | Plot Sample source(tissue) distribution | |
| Platform | Platform (MS/NMR) used for detection | |
| Chromatography | Chromatography methods used for detection | |
| Studies | NMDR Studies reporting Zalcitabine | |
| External Links | ||
| Pubchem CID | 24066 | |
| ChEBI ID | 10101 | |
| KEGG ID | C07207 | |
| HMDB ID | HMDB0015078 | |
| Chemspider ID | 22498 | |
| EPA CompTox | DTXCID20209351 | |
| Spectral data for Zalcitabine standards | ||
| BMRB ID(NMR) | View NMR spectra | |
| NP-MRD ID(NMR) | View NMR spectra | |
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
