XK8
Summary
| Name: | 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
| Formula: | C20 H28 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 404.46 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-(4-oxidanylbutyl)pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
| InChI | InChI | 1.06 | InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24) |
| InChIKey | InChI | 1.06 | KIVXGXPLHYMNPB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1 |
| SMILES | CACTVS | 3.385 | Nc1nc(N)c(OCCCOc2ccccc2CCC(O)=O)c(CCCCO)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CCC(=O)O)OCCCOc2c(nc(nc2N)N)CCCCO |
