68A
Summary
| Name: | 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid |
| Formula: | C9 H8 N2 O3 S |
| Formal charge: | 0 |
| Formula weight: | 224.236 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylic acid |
| OpenEye OEToolkits | 2.0.4 | 3,5-dimethyl-4-oxidanylidene-thieno[2,3-d]pyrimidine-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21N=CN(C(c1c(C)c(C(O)=O)s2)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C9H8N2O3S/c1-4-5-7(15-6(4)9(13)14)10-3-11(2)8(5)12/h3H,1-2H3,(H,13,14) |
| InChIKey | InChI | 1.03 | UXEKRAQXZUUDCB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=Nc2sc(C(O)=O)c(C)c2C1=O |
| SMILES | CACTVS | 3.385 | CN1C=Nc2sc(C(O)=O)c(C)c2C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c2c(sc1C(=O)O)N=CN(C2=O)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c2c(sc1C(=O)O)N=CN(C2=O)C |
