YGI
Summary
| Name: | {[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid |
| Formula: | C11 H10 N4 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 294.353 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(11,12-dimethyl-10-thia-3,4,6,8-tetrazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-5-yl)sulfanyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21 |
| InChI | InChI | 1.06 | InChI=1S/C11H10N4O2S2/c1-5-6(2)19-10-8(5)9-13-14-11(15(9)4-12-10)18-3-7(16)17/h4H,3H2,1-2H3,(H,16,17) |
| InChIKey | InChI | 1.06 | LKRSMSJNYWHAHQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2ncn3c(SCC(O)=O)nnc3c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc2c1c3nnc(n3cn2)SCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc2c1c3nnc(n3cn2)SCC(=O)O)C |
