A1BAN
Summary
| Name: | (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethan-1-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 | (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R})-1-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(O)C1CCCN1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O/c1-8(17)10-3-2-6-16(10)12-9-4-5-13-11(9)14-7-15-12/h4-5,7-8,10,17H,2-3,6H2,1H3,(H,13,14,15)/t8-,10-/m1/s1 |
| InChIKey | InChI | 1.06 | DGURRSSELXOPDW-PSASIEDQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H]([C@H]1CCCN1c2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C1CCCN1c2c3cc[nH]c3ncn2)O |
