CGW
Summary
| Name: | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid |
| Formula: | C9 H11 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 257.266 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-azanyl-3-[2,4-bis(oxidanylidene)-5,7-dihydrothieno[3,4-d]pyrimidin-1-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C9H11N3O4S/c10-5(8(14)15)1-12-6-3-17-2-4(6)7(13)11-9(12)16/h5H,1-3,10H2,(H,14,15)(H,11,13,16)/t5-/m0/s1 |
| InChIKey | InChI | 1.03 | PETHBUJXGHVGGK-YFKPBYRVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CN1C(=O)NC(=O)C2=C1CSC2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C1C2=C(CS1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | C1C2=C(CS1)N(C(=O)NC2=O)CC(C(=O)O)N |
