XAN
Summary
| Name: | XANTHINE |
| Formula: | C5 H4 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 152.111 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3,9-dihydro-1H-purine-2,6-dione |
| OpenEye OEToolkits | 1.5.0 | 3,9-dihydropurine-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2c1ncnc1NC(=O)N2 |
| SMILES_CANONICAL | CACTVS | 3.341 | O=C1NC(=O)c2nc[nH]c2N1 |
| SMILES | CACTVS | 3.341 | O=C1NC(=O)c2nc[nH]c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1[nH]c2c(n1)C(=O)NC(=O)N2 |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1[nH]c2c(n1)C(=O)NC(=O)N2 |
| InChI | InChI | 1.03 | InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) |
| InChIKey | InChI | 1.03 | LRFVTYWOQMYALW-UHFFFAOYSA-N |
