A1DWM
Summary
| Name: | 2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]propan-2-ol |
| Formula: | C12 H16 N4 O |
| Formal charge: | 0 |
| Formula weight: | 232.282 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]propan-2-ol |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]propan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(O)C1CCN1c1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O/c1-12(2,17)9-4-6-16(9)11-8-3-5-13-10(8)14-7-15-11/h3,5,7,9,17H,4,6H2,1-2H3,(H,13,14,15)/t9-/m1/s1 |
| InChIKey | InChI | 1.06 | CERQUAGTZQQSNZ-SECBINFHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(O)[C@H]1CCN1c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | CC(C)(O)[CH]1CCN1c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)([C@H]1CCN1c2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C1CCN1c2c3cc[nH]c3ncn2)O |
