A1A9M
Summary
| Name: | (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol |
| Formula: | C13 H18 N4 O |
| Formal charge: | 0 |
| Formula weight: | 246.308 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1R)-1-[(2R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{R})-1-[(2~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCC(O)C1CCCN1c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O/c1-2-11(18)10-4-3-7-17(10)13-9-5-6-14-12(9)15-8-16-13/h5-6,8,10-11,18H,2-4,7H2,1H3,(H,14,15,16)/t10-,11-/m1/s1 |
| InChIKey | InChI | 1.06 | TZOYIYWBSDLREJ-GHMZBOCLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](O)[C@H]1CCCN1c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | CC[CH](O)[CH]1CCCN1c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC[C@H]([C@H]1CCCN1c2c3cc[nH]c3ncn2)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(C1CCCN1c2c3cc[nH]c3ncn2)O |
