O71
Summary
| Name: | (4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid |
| Formula: | C25 H24 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 444.482 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid |
| OpenEye OEToolkits | 2.0.7 | 2-[4-[6-[(2~{S})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-1,3-benzodioxol-4-yl]phenyl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4(CC)c(C#CC(c1cc3c(c(c1)c2ccc(cc2)CC(O)=O)OCO3)C)c(nc(n4)N)N |
| InChI | InChI | 1.03 | InChI=1S/C25H24N4O4/c1-3-20-18(24(26)29-25(27)28-20)9-4-14(2)17-11-19(23-21(12-17)32-13-33-23)16-7-5-15(6-8-16)10-22(30)31/h5-8,11-12,14H,3,10,13H2,1-2H3,(H,30,31)(H4,26,27,28,29)/t14-/m1/s1 |
| InChIKey | InChI | 1.03 | DFNOGZMANMBRCF-CQSZACIVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4 |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CC(O)=O)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CC(=O)O |
