P3D
Summary
| Name: | (4-{(E)-[(5-AMINOPENTYL)IMINO]METHYL}-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE |
| Synonyms: | PHOSPHORIC ACID MONO-{4-[(5-AMINO-PENTYLIMINO)-METHYL]-5-HYDROXY-6-METHYL-PYRIDIN-3-YLMETHYL} ESTER |
| Formula: | C13 H22 N3 O5 P |
| Formal charge: | 0 |
| Formula weight: | 331.305 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4-{(E)-[(5-aminopentyl)imino]methyl}-5-hydroxy-6-methylpyridin-3-yl)methyl dihydrogen phosphate |
| OpenEye OEToolkits | 1.5.0 | [4-[(E)-5-aminopentyliminomethyl]-5-hydroxy-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=P(O)(O)OCc1cnc(c(O)c1/C=N/CCCCCN)C |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCCN)c1O |
| SMILES | CACTVS | 3.341 | Cc1ncc(CO[P](O)(O)=O)c(C=NCCCCCN)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)\C=N\CCCCCN)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c(c(c(cn1)COP(=O)(O)O)C=NCCCCCN)O |
| InChI | InChI | 1.03 | InChI=1S/C13H22N3O5P/c1-10-13(17)12(8-15-6-4-2-3-5-14)11(7-16-10)9-21-22(18,19)20/h7-8,17H,2-6,9,14H2,1H3,(H2,18,19,20)/b15-8+ |
| InChIKey | InChI | 1.03 | NPYALNYUWCUSTP-OVCLIPMQSA-N |
