A1DBF
Summary
| Name: | 4-cyano-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopenta-1,3-diene-1-carboxylic acid |
| Formula: | C15 H16 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 381.277 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 4-cyano-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-cyano-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#N)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C15H16N3O7P/c1-8-14(19)12(11(5-17-8)7-25-26(22,23)24)6-18-13-3-9(15(20)21)2-10(13)4-16/h3,5,18-19H,2,6-7H2,1H3,(H,20,21)(H2,22,23,24) |
| InChIKey | InChI | 1.06 | QWDOGZGJXXJIDZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(CC(=C2)C(O)=O)C#N)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=C(CC(=C2)C(O)=O)C#N)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#N)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C(CC(=C2)C(=O)O)C#N)O |
