A1A9O
Summary
| Name: | (2S,3R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol |
| Formula: | C16 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 282.34 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (2S,3R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S},3~{R})-3-phenyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)butan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(c1ccccc1)C(CO)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C16H18N4O/c1-11(12-5-3-2-4-6-12)14(9-21)20-16-13-7-8-17-15(13)18-10-19-16/h2-8,10-11,14,21H,9H2,1H3,(H2,17,18,19,20)/t11-,14-/m1/s1 |
| InChIKey | InChI | 1.06 | AHOXEMKEBHVLHJ-BXUZGUMPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]([C@@H](CO)Nc1ncnc2[nH]ccc12)c3ccccc3 |
| SMILES | CACTVS | 3.385 | C[CH]([CH](CO)Nc1ncnc2[nH]ccc12)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H](c1ccccc1)[C@@H](CO)Nc2c3cc[nH]c3ncn2 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(c1ccccc1)C(CO)Nc2c3cc[nH]c3ncn2 |
