X8B
Summary
| Name: | (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid |
| Synonyms: | 3-Amino-4-fluorocyclopentenecarboxylic Acid |
| Formula: | C14 H15 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 354.252 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3E,4E)-4-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-iminocyclopent-1-ene-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (4~{E})-3-azanylidene-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylidene]cyclopentene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1c(\C=C2/CC(=CC2=N)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C14H15N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h3-5,15,17H,2,6H2,1H3,(H,18,19)(H2,20,21,22)/b8-3+,15-12+ |
| InChIKey | InChI | 1.06 | NSAJRPMHFRLIPA-LEGHTLSWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(/C=C/2CC(=CC/2=N)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(C=C2CC(=CC2=N)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]\N=C\1/C=C(C/C1=C\c2c(cnc(c2O)C)COP(=O)(O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)C=C2CC(=CC2=N)C(=O)O)O |
