DQI
Summary
| Name: | 3-[2-(3-{[(6M)-2,4-diamino-6-(3-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
| Formula: | C23 H26 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 438.476 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[2-(3-{[(6M)-2,4-diamino-6-(3-methoxyphenyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[2-[3-[2,4-bis(azanyl)-6-(3-methoxyphenyl)pyrimidin-5-yl]oxypropoxy]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nc(c2cc(OC)ccc2)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1 |
| InChI | InChI | 1.06 | InChI=1S/C23H26N4O5/c1-30-17-8-4-7-16(14-17)20-21(22(24)27-23(25)26-20)32-13-5-12-31-18-9-3-2-6-15(18)10-11-19(28)29/h2-4,6-9,14H,5,10-13H2,1H3,(H,28,29)(H4,24,25,26,27) |
| InChIKey | InChI | 1.06 | LYDZODFPQMXUEX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cccc(c1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O |
| SMILES | CACTVS | 3.385 | COc1cccc(c1)c2nc(N)nc(N)c2OCCCOc3ccccc3CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COc1cccc(c1)c2c(c(nc(n2)N)N)OCCCOc3ccccc3CCC(=O)O |
