76U
Summary
| Name: | (4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid |
| Formula: | C13 H20 F N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 366.279 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-5-fluoro-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid |
| OpenEye OEToolkits | 2.0.6 | (4~{S})-5-fluoranyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(c(c(c(C)nc1)O)CNC(CF)CCC(O)=O)COP(O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C13H20FN2O7P/c1-8-13(19)11(6-16-10(4-14)2-3-12(17)18)9(5-15-8)7-23-24(20,21)22/h5,10,16,19H,2-4,6-7H2,1H3,(H,17,18)(H2,20,21,22)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | QWMIOBWBDTXOII-JTQLQIEISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[C@H](CF)CCC(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CN[CH](CF)CCC(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCC(=O)O)CF)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCC(=O)O)CF)O |
