5JL
Summary
| Name: | 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one |
| Formula: | C5 H4 N4 O S2 |
| Formal charge: | 0 |
| Formula weight: | 200.241 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,8-dithioxo-1,2,3,7,8,9-hexahydro-6H-purin-6-one |
| OpenEye OEToolkits | 1.9.2 | 2,8-bis(sulfanylidene)-7,9-dihydro-3H-purin-6-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2=1NC(NC=1C(NC(N2)=S)=O)=S |
| InChI | InChI | 1.03 | InChI=1S/C5H4N4OS2/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 | NDSUZZIWNBVBKW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C1NC(=S)NC2=C1NC(=S)N2 |
| SMILES | CACTVS | 3.385 | O=C1NC(=S)NC2=C1NC(=S)N2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C12=C(NC(=S)N1)NC(=S)NC2=O |
| SMILES | OpenEye OEToolkits | 1.9.2 | C12=C(NC(=S)N1)NC(=S)NC2=O |
