I3B
Summary
| Name: | 5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid |
| Formula: | C13 H21 N2 O7 P |
| Formal charge: | 0 |
| Formula weight: | 348.289 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid |
| OpenEye OEToolkits | 2.0.7 | 5-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1c(CNCCCCC(=O)O)c(cnc1C)COP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H21N2O7P/c1-9-13(18)11(7-14-5-3-2-4-12(16)17)10(6-15-9)8-22-23(19,20)21/h6,14,18H,2-5,7-8H2,1H3,(H,16,17)(H2,19,20,21) |
| InChIKey | InChI | 1.03 | JXMZQLZPXCDFBY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNCCCCC(O)=O)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNCCCCC(O)=O)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c(c(cn1)COP(=O)(O)O)CNCCCCC(=O)O)O |
