A1BD4
Summary
| Name: | allopurinol |
| Formula: | C5 H4 N4 O |
| Formal charge: | 0 |
| Formula weight: | 136.111 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one |
| OpenEye OEToolkits | 3.1.0.0 | 2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NC=Nc2n[NH]cc12 |
| InChI | InChI | 1.06 | InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10) |
| InChIKey | InChI | 1.06 | OFCNXPDARWKPPY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC=Nc2n[nH]cc12 |
| SMILES | CACTVS | 3.385 | O=C1NC=Nc2n[nH]cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c2c(n[nH]1)N=CNC2=O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c2c(n[nH]1)N=CNC2=O |
