I6J
Summary
| Name: | (2S)-2-[(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)methyl]-3,3-difluoropropanoic acid |
| Formula: | C19 H24 F2 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 410.415 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]-3,3-difluoropropanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]methyl]-3,3-bis(fluoranyl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCc1nc(N)nc(N)c1OCCCOc1ccccc1CC(C(=O)O)C(F)F |
| InChI | InChI | 1.03 | InChI=1S/C19H24F2N4O4/c1-2-13-15(17(22)25-19(23)24-13)29-9-5-8-28-14-7-4-3-6-11(14)10-12(16(20)21)18(26)27/h3-4,6-7,12,16H,2,5,8-10H2,1H3,(H,26,27)(H4,22,23,24,25)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | UXIGBQRLXSDLOT-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[C@H](C(F)F)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1OCCCOc2ccccc2C[CH](C(F)F)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2C[C@H](C(F)F)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2CC(C(F)F)C(=O)O |
