G03
Summary
| Name: | methyl (2S)-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-butanoate |
| Formula: | C14 H23 N2 O7 P S |
| Formal charge: | 0 |
| Formula weight: | 394.38 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | methyl (2~{S})-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-4-methylsulfanyl-butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H23N2O7PS/c1-9-13(17)11(10(6-15-9)8-23-24(19,20)21)7-16-12(4-5-25-3)14(18)22-2/h6,12,16-17H,4-5,7-8H2,1-3H3,(H2,19,20,21)/t12-/m0/s1 |
| InChIKey | InChI | 1.03 | XFBSUAILPATRCO-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H](CCSC)NCc1c(O)c(C)ncc1CO[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](CCSC)NCc1c(O)c(C)ncc1CO[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](CCSC)C(=O)OC)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC(CCSC)C(=O)OC)O |
