A1A23
Summary
| Name: | 2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid |
| Formula: | C15 H14 N4 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 346.427 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[(4-azanyl-5,6-dimethyl-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]pyridine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)c1cccnc1SCc1nc(N)c2c(n1)sc(C)c2C |
| InChI | InChI | 1.06 | InChI=1S/C15H14N4O2S2/c1-7-8(2)23-14-11(7)12(16)18-10(19-14)6-22-13-9(15(20)21)4-3-5-17-13/h3-5H,6H2,1-2H3,(H,20,21)(H2,16,18,19) |
| InChIKey | InChI | 1.06 | KJEORLGJPGWLTQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C |
| SMILES | CACTVS | 3.385 | Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C |
