WDM
Summary
| Name: | 1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one |
| Formula: | C13 H17 N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 355.436 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1,3-dimethyl-8-{[2-(morpholin-4-yl)-2-oxoethyl]sulfanyl}-6-sulfanylidene-1,3,6,7-tetrahydro-2H-purin-2-one |
| OpenEye OEToolkits | 2.0.7 | 1,3-dimethyl-8-(2-morpholin-4-yl-2-oxidanylidene-ethyl)sulfanyl-6-sulfanylidene-7~{H}-purin-2-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CSc2nc1N(C(=O)N(C)C(c1n2)=S)C)(N3CCOCC3)=O |
| InChI | InChI | 1.03 | InChI=1S/C13H17N5O3S2/c1-16-10-9(11(22)17(2)13(16)20)14-12(15-10)23-7-8(19)18-3-5-21-6-4-18/h3-7H2,1-2H3,(H,14,15) |
| InChIKey | InChI | 1.03 | KRPVEFPMIUNCJW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=O)N3CCOCC3 |
| SMILES | CACTVS | 3.385 | CN1C(=O)N(C)c2nc([nH]c2C1=S)SCC(=O)N3CCOCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C1=O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c([nH]c(n2)SCC(=O)N3CCOCC3)C(=S)N(C1=O)C |
