A1A85
Summary
| Name: | (3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol |
| Formula: | C11 H14 N4 O |
| Formal charge: | 0 |
| Formula weight: | 218.255 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol |
| OpenEye OEToolkits | 3.1.0.0 | (3~{S})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CCCN(C1)c1ncnc2[NH]ccc12 |
| InChI | InChI | 1.06 | InChI=1S/C11H14N4O/c16-8-2-1-5-15(6-8)11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8,16H,1-2,5-6H2,(H,12,13,14)/t8-/m0/s1 |
| InChIKey | InChI | 1.06 | UJTWZEIHVBHEQZ-QMMMGPOBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CCCN(C1)c2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | O[CH]1CCCN(C1)c2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N3CCCC(C3)O |
