A1A9Q
Summary
| Name: | (2S)-3-(dimethylamino)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| Formula: | C11 H17 N5 O |
| Formal charge: | 0 |
| Formula weight: | 235.286 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S)-3-(dimethylamino)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-3-(dimethylamino)-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CN(C)CC(CO)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C11H17N5O/c1-16(2)5-8(6-17)15-11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8,17H,5-6H2,1-2H3,(H2,12,13,14,15)/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | OWZKDXWEDOYBSA-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN(C)C[C@@H](CO)Nc1ncnc2[nH]ccc12 |
| SMILES | CACTVS | 3.385 | CN(C)C[CH](CO)Nc1ncnc2[nH]ccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CN(C)C[C@@H](CO)Nc1c2cc[nH]c2ncn1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CN(C)CC(CO)Nc1c2cc[nH]c2ncn1 |
