Y7S
Summary
| Name: | (1~{R},3~{S},4~{R})-3-methyl-4-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopentane-1-carboxylic acid |
| Formula: | C15 H21 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 372.31 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,4S)-3-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-4-methylcyclopent-2-ene-1-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},4~{S})-4-methyl-3-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]cyclopent-2-ene-1-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1c(CNC2=CC(CC2C)C(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N2O7P/c1-8-3-10(15(19)20)4-13(8)17-6-12-11(7-24-25(21,22)23)5-16-9(2)14(12)18/h4-5,8,10,17-18H,3,6-7H2,1-2H3,(H,19,20)(H2,21,22,23)/t8-,10+/m0/s1 |
| InChIKey | InChI | 1.03 | LZIGREAGJMTTOE-WCBMZHEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1C[C@H](C=C1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | C[CH]1C[CH](C=C1NCc2c(O)c(C)ncc2CO[P](O)(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=C[C@@H](C[C@@H]2C)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CC(CC2C)C(=O)O)O |
