HZU
Summary
| Name: | (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid |
| Formula: | C19 H25 F N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 392.425 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3-fluoropropanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methyl]-3-fluoranyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(CF)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C19H25FN4O4/c1-2-14-16(17(21)24-19(22)23-14)28-9-5-8-27-15-7-4-3-6-12(15)10-13(11-20)18(25)26/h3-4,6-7,13H,2,5,8-11H2,1H3,(H,25,26)(H4,21,22,23,24)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | CDIUQIVTNPRVDS-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](CF)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](CF)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@@H](CF)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(CF)C(=O)O |
