5JQ
Summary
| Name: | 2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione |
| Formula: | C5 H4 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 184.176 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-thioxo-2,3,7,9-tetrahydro-1H-purine-6,8-dione |
| OpenEye OEToolkits | 1.9.2 | 2-sulfanylidene-7,9-dihydro-3H-purine-6,8-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2=1NC(NC=1C(NC(N2)=S)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C5H4N4O2S/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) |
| InChIKey | InChI | 1.03 | JDAXHCJXSLHZAG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC2=C(N1)C(=O)NC(=S)N2 |
| SMILES | CACTVS | 3.385 | O=C1NC2=C(N1)C(=O)NC(=S)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C12=C(NC(=O)N1)NC(=S)NC2=O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C12=C(NC(=O)N1)NC(=S)NC2=O |
