A1DX4
Summary
| Name: | (3-hydroxy-3-methylazetidin-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone |
| Formula: | C11 H12 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 232.239 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3-hydroxy-3-methylazetidin-1-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)methanone |
| OpenEye OEToolkits | 3.1.0.0 | (3-methyl-3-oxidanyl-azetidin-1-yl)-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC1(O)CN(C1)C(=O)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C11H12N4O2/c1-11(17)4-15(5-11)10(16)8-7-2-3-12-9(7)14-6-13-8/h2-3,6,17H,4-5H2,1H3,(H,12,13,14) |
| InChIKey | InChI | 1.06 | ZMVNOBKGGPATMY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(O)CN(C1)C(=O)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | CC1(O)CN(C1)C(=O)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC1(CN(C1)C(=O)c2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1(CN(C1)C(=O)c2c3cc[nH]c3ncn2)O |
