A1DBA
Summary
| Name: | 4-ethenyl-3-[[2-methyl-3-oxidanyl-5-[[oxidanyl-bis(oxidanylidene)-$l^{6}-phosphanyl]oxymethyl]pyridin-4-yl]methylamino]cyclopenta-1,3-diene-1-carboxylic acid |
| Formula: | C16 H19 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 382.305 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-ethenyl-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopenta-1,3-diene-1-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | 4-ethenyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopenta-1,3-diene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(CNC=2C=C(CC=2C=C)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C16H19N2O7P/c1-3-10-4-11(16(20)21)5-14(10)18-7-13-12(8-25-26(22,23)24)6-17-9(2)15(13)19/h3,5-6,18-19H,1,4,7-8H2,2H3,(H,20,21)(H2,22,23,24) |
| InChIKey | InChI | 1.06 | VGFZQNFWUVIJGY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(CC(=C2)C(O)=O)C=C)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(CC(=C2)C(O)=O)C=C)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(=C2)C(=O)O)C=C)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(=C2)C(=O)O)C=C)O |
