PNX
Summary
| Name: | 3,7-DIMETHYL-1-(5-OXOHEXYL)-3,7-DIHYDRO-1H-PURINE-2,6-DIONE |
| Synonyms: | PENTOXIFYLLINE |
| Formula: | C13 H18 N4 O3 |
| Formal charge: | 0 |
| Formula weight: | 278.307 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3,7-dimethyl-1-(5-oxohexyl)-3,7-dihydro-1H-purine-2,6-dione |
| OpenEye OEToolkits | 1.5.0 | 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N(c1ncn(c1C(=O)N2CCCCC(=O)C)C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 |
| SMILES | CACTVS | 3.341 | Cn1cnc2N(C)C(=O)N(CCCCC(C)=O)C(=O)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)CCCCN1C(=O)c2c(ncn2C)N(C1=O)C |
| InChI | InChI | 1.03 | 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 | InChI | 1.03 | BYPFEZZEUUWMEJ-UHFFFAOYSA-N |
