A1A9W
Summary
| Name: | (2S)-2-[(3R)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| Formula: | C12 H16 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 248.281 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-[(3R)-oxolan-3-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-[(3~{R})-oxolan-3-yl]-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCC(Nc1ncnc2[NH]ccc12)C1CCOC1 |
| InChI | InChI | 1.06 | InChI=1S/C12H16N4O2/c17-5-10(8-2-4-18-6-8)16-12-9-1-3-13-11(9)14-7-15-12/h1,3,7-8,10,17H,2,4-6H2,(H2,13,14,15,16)/t8-,10+/m0/s1 |
| InChIKey | InChI | 1.06 | YNRBKYBYOYEORY-WCBMZHEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@@H](Nc1ncnc2[nH]ccc12)[C@H]3CCOC3 |
| SMILES | CACTVS | 3.385 | OC[CH](Nc1ncnc2[nH]ccc12)[CH]3CCOC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N[C@H](CO)[C@H]3CCOC3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC(CO)C3CCOC3 |
