UC9
Summary
| Name: | 4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}benzoic acid |
| Formula: | C24 H22 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 430.456 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}benzoic acid |
| OpenEye OEToolkits | 2.0.4 | 4-[6-[(2~{S})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-1,3-benzodioxol-4-yl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4(CC)c(C#CC(c2cc1OCOc1c(c2)c3ccc(cc3)C(=O)O)C)c(nc(n4)N)N |
| InChI | InChI | 1.03 | InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)/t13-/m1/s1 |
| InChIKey | InChI | 1.03 | NQHZOWBSMCFILX-CYBMUJFWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[C@@H](C)c2cc3OCOc3c(c2)c4ccc(cc4)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCc1c(c(nc(n1)N)N)C#C[C@@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)C(=O)O |
