LJS
Summary
| Name: | (2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-5-phosphonopent-3-enoic acid |
| Formula: | C13 H18 N2 O10 P2 |
| Formal charge: | 0 |
| Formula weight: | 424.237 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,3Z)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-5-phosphonopent-3-enoic acid |
| OpenEye OEToolkits | 2.0.7 | (~{Z},2~{E})-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-5-phosphono-pent-3-enoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N1C(C)=C(O)C(C(=C1)COP(O)(=O)O)=[C@H]\N=C(\C(O)=O)[C@H]=[C@H]CP(O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H18N2O10P2/c1-8-12(16)10(9(5-14-8)7-25-27(22,23)24)6-15-11(13(17)18)3-2-4-26(19,20)21/h2-3,5-6,14,16H,4,7H2,1H3,(H,17,18)(H2,19,20,21)(H2,22,23,24)/b3-2-,10-6-,15-11+ |
| InChIKey | InChI | 1.03 | XGSUDZJIHIXLDE-NTUDHWJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(O)\C(=C/N=C(\C=C/C[P](O)(O)=O)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(O)C(=CN=C(C=CC[P](O)(O)=O)C(O)=O)C(=CN1)CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=C(/C(=C\N=C(/C=C\CP(=O)(O)O)\C(=O)O)/C(=CN1)COP(=O)(O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=C(C(=CN=C(C=CCP(=O)(O)O)C(=O)O)C(=CN1)COP(=O)(O)O)O |
