A1CSF
Summary
| Name: | (1S,4E)-3-(difluoromethylidene)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopentane-1-carboxylic acid |
| Formula: | C15 H17 F2 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 406.275 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,4E)-3-(difluoromethylidene)-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]cyclopentane-1-carboxylic acid |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},4~{E})-3-[bis(fluoranyl)methylidene]-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]cyclopentane-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Oc1c(C\N=C\2/CC(C\C/2=C(/F)F)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.06 | InChI=1S/C15H17F2N2O7P/c1-7-13(20)11(9(4-18-7)6-26-27(23,24)25)5-19-12-3-8(15(21)22)2-10(12)14(16)17/h4,8,20H,2-3,5-6H2,1H3,(H,21,22)(H2,23,24,25)/b19-12+/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | CGAUSXISDNYHHU-ARSGFDSNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C2C[C@H](CC2=C(F)F)C(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN=C2C[CH](CC2=C(F)F)C(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C/2\C[C@H](CC2=C(F)F)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c(c(c(cn1)COP(=O)(O)O)CN=C2CC(CC2=C(F)F)C(=O)O)O |
