RefMet Compound Details
| RefMet ID, RefMet name, exact mass and formula | ||
| RefMet ID | RM0136513 | |
|---|---|---|
| RefMet name | Pentoxifylline | |
| Systematic name | 3,7-dimethyl-1-(5-oxohexyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione | |
| Synonyms | PubChem Synonyms | |
| Exact mass | 278.137891 (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 | C13H18N4O3 | View other entries in RefMet with this formula |
| Molecular descriptors | ||
| Molfile | 43097 (Download molfile/View MW Metabolite Database details) | |
| InChI | InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 | |
| InChIKey | BYPFEZZEUUWMEJ-UHFFFAOYSA-N | View other enantiomers/diastereomers of this metabolite in RefMet |
| SMILES | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
Run Tanimoto similarity search (with similarity coefficient >=0.6) | |
| Chemical/Biochemical Classification | ||
| Super Class | Nucleic acids | |
| Main Class | Purines | |
| Sub Class | Xanthines | |
| Distribution of Pentoxifylline 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 Pentoxifylline | |
| External Links | ||
| Pubchem CID | 4740 | |
| ChEBI ID | 7986 | |
| KEGG ID | C07424 | |
| HMDB ID | HMDB0014944 | |
| Chemspider ID | 4578 | |
| EPA CompTox | DTXCID803437 | |
| Spectral data for Pentoxifylline standards | ||
| MassBank(EU) | View MS spectra | |
| Structural annotation level | ||
| Annotation level | 1 (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition) | |
