5NJ
Summary
Name: | 6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid |
Formula: | C13 H18 N O8 P |
Formal charge: | 0 |
Formula weight: | 347.258 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.4 | 6-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-4-oxidanylidene-hexanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C13H18NO8P/c1-8-13(18)11(4-2-10(15)3-5-12(16)17)9(6-14-8)7-22-23(19,20)21/h6,18H,2-5,7H2,1H3,(H,16,17)(H2,19,20,21) |
InChIKey | InChI | 1.03 | QNTFLQLZXLXUGE-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O |
SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CCC(=O)CCC(O)=O)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(c(c(cn1)COP(=O)(O)O)CCC(=O)CCC(=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(c(c(cn1)COP(=O)(O)O)CCC(=O)CCC(=O)O)O |