A1A9A
Summary
| Name: | (R)-phenyl[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| Formula: | C17 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 294.351 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (R)-phenyl[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
| OpenEye OEToolkits | 3.1.0.0 | (~{R})-phenyl-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC(C1CCCN1c1ncnc2[NH]ccc12)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C17H18N4O/c22-15(12-5-2-1-3-6-12)14-7-4-10-21(14)17-13-8-9-18-16(13)19-11-20-17/h1-3,5-6,8-9,11,14-15,22H,4,7,10H2,(H,18,19,20)/t14-,15-/m1/s1 |
| InChIKey | InChI | 1.06 | SHCVMALSKXBREE-HUUCEWRRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]([C@H]1CCCN1c2ncnc3[nH]ccc23)c4ccccc4 |
| SMILES | CACTVS | 3.385 | O[CH]([CH]1CCCN1c2ncnc3[nH]ccc23)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)[C@H]([C@H]2CCCN2c3c4cc[nH]c4ncn3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C(C2CCCN2c3c4cc[nH]c4ncn3)O |
