XJN
Summary
| Name: | 3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
| Formula: | C21 H30 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 402.487 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(2-{3-[(2,4-diamino-6-pentylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-pentyl-pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nc(CCCCC)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
| InChI | InChI | 1.06 | InChI=1S/C21H30N4O4/c1-2-3-4-9-16-19(20(22)25-21(23)24-16)29-14-7-13-28-17-10-6-5-8-15(17)11-12-18(26)27/h5-6,8,10H,2-4,7,9,11-14H2,1H3,(H,26,27)(H4,22,23,24,25) |
| InChIKey | InChI | 1.06 | DLJJCGFJECSXLF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O |
| SMILES | CACTVS | 3.385 | CCCCCc1nc(N)nc(N)c1OCCCOc2ccccc2CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CCC(=O)O |
