W97
Summary
| Name: | 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol |
| Formula: | C12 H14 N4 O |
| Formal charge: | 0 |
| Formula weight: | 230.266 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 6-ethynyl-1-(pentan-3-yl)-1H-imidazo[4,5-b]pyrazin-2-ol |
| OpenEye OEToolkits | 2.0.7 | 5-ethynyl-3-pentan-3-yl-imidazo[4,5-b]pyrazin-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C#Cc1cnc2c(n1)n(c(n2)O)C(CC)CC |
| InChI | InChI | 1.03 | InChI=1S/C12H14N4O/c1-4-8-7-13-10-11(14-8)16(12(17)15-10)9(5-2)6-3/h1,7,9H,5-6H2,2-3H3,(H,13,15,17) |
| InChIKey | InChI | 1.03 | RSQGZEAXODVTOL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(CC)n1c(O)nc2ncc(nc12)C#C |
| SMILES | CACTVS | 3.385 | CCC(CC)n1c(O)nc2ncc(nc12)C#C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(CC)n1c2c(ncc(n2)C#C)nc1O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(CC)n1c2c(ncc(n2)C#C)nc1O |
