HCP
Summary
Name: | 1-[((1E)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYLENE)AMINO]CYCLOPENTYLPHOSPHONIC ACID |
Formula: | C13 H20 N2 O8 P2 |
Formal charge: | 0 |
Formula weight: | 394.254 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | (1-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}cyclopentyl)phosphonic acid |
OpenEye OEToolkits | 1.5.0 | [1-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]cyclopentyl]phosphonic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=P(O)(O)C2(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCCC2 |
SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=NC2(CCCC2)[P](O)(O)=O)c1O |
SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=NC2(CCCC2)[P](O)(O)=O)c1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2(CCCC2)P(=O)(O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2(CCCC2)P(=O)(O)O)O |
InChI | InChI | 1.03 | InChI=1S/C13H20N2O8P2/c1-9-12(16)11(10(6-14-9)8-23-25(20,21)22)7-15-13(24(17,18)19)4-2-3-5-13/h6-7,16H,2-5,8H2,1H3,(H2,17,18,19)(H2,20,21,22)/b15-7+ |
InChIKey | InChI | 1.03 | NPYNJFSRGFRPCR-VIZOYTHASA-N |