YL2
Summary
| Name: | ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid) |
| Formula: | C16 H17 N3 O6 P2 S |
| Formal charge: | 0 |
| Formula weight: | 441.335 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ({[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methanediyl)bis(phosphonic acid) |
| OpenEye OEToolkits | 1.7.6 | [[[6-(4-cyclopropylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-phosphono-methyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)P(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H17N3O6P2S/c20-26(21,22)16(27(23,24)25)19-14-12-7-13(28-15(12)18-8-17-14)11-5-3-10(4-6-11)9-1-2-9/h3-9,16H,1-2H2,(H,17,18,19)(H2,20,21,22)(H2,23,24,25) |
| InChIKey | InChI | 1.03 | VIGDNIIDHDWALF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)[P](O)(O)=O |
| SMILES | CACTVS | 3.370 | O[P](O)(=O)C(Nc1ncnc2sc(cc12)c3ccc(cc3)C4CC4)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1c2cc3c(ncnc3s2)NC(P(=O)(O)O)P(=O)(O)O)C4CC4 |
