A1A84
Summary
| Name: | (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pent-4-yn-1-ol |
| Formula: | C11 H12 N4 O |
| Formal charge: | 0 |
| Formula weight: | 216.239 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pent-4-yn-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)pent-4-yn-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | C#CCC(CO)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C11H12N4O/c1-2-3-8(6-16)15-11-9-4-5-12-10(9)13-7-14-11/h1,4-5,7-8,16H,3,6H2,(H2,12,13,14,15)/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | AOIANZUADVNHSQ-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H](CC#C)Nc1ncnc2[nH]ccc12 |
| SMILES | CACTVS | 3.385 | OC[CH](CC#C)Nc1ncnc2[nH]ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C#CC[C@@H](CO)Nc1c2cc[nH]c2ncn1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C#CCC(CO)Nc1c2cc[nH]c2ncn1 |
