7B9
Summary
| Name: | [5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
| Formula: | C16 H22 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 399.336 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [5-hydroxy-4-({[6-(3-hydroxypropyl)-4-oxo-1,4-dihydropyridin-3-yl]amino}methyl)-6-methylpyridin-3-yl]methyl dihydrogen phosphate |
| OpenEye OEToolkits | 2.0.6 | [6-methyl-5-oxidanyl-4-[[[4-oxidanylidene-6-(3-oxidanylpropyl)-1~{H}-pyridin-3-yl]amino]methyl]pyridin-3-yl]methyl dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OP(O)(=O)OCc2c(CNC=1C(C=C(NC=1)CCCO)=O)c(O)c(nc2)C |
| InChI | InChI | 1.03 | InChI=1S/C16H22N3O7P/c1-10-16(22)13(11(6-17-10)9-26-27(23,24)25)7-19-14-8-18-12(3-2-4-20)5-15(14)21/h5-6,8,19-20,22H,2-4,7,9H2,1H3,(H,18,21)(H2,23,24,25) |
| InChIKey | InChI | 1.03 | LWVUNNHCQMOSIS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O |
| SMILES | CACTVS | 3.385 | Cc1ncc(CO[P](O)(O)=O)c(CNC2=CNC(=CC2=O)CCCO)c1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(c(cn1)COP(=O)(O)O)CNC2=CNC(=CC2=O)CCCO)O |
