QS6
Summary
| Name: | (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol |
| Formula: | C11 H14 N4 O |
| Formal charge: | 0 |
| Formula weight: | 218.255 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1R,3S)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentan-1-ol |
| OpenEye OEToolkits | 2.0.7 | (1~{R},3~{S})-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclopentan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC1CCC(C1)Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.03 | InChI=1S/C11H14N4O/c16-8-2-1-7(5-8)15-11-9-3-4-12-10(9)13-6-14-11/h3-4,6-8,16H,1-2,5H2,(H2,12,13,14,15)/t7-,8+/m0/s1 |
| InChIKey | InChI | 1.03 | AVBQUGKPWKWVAT-JGVFFNPUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CC[C@@H](C1)Nc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | O[CH]1CC[CH](C1)Nc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)N[C@H]3CC[C@H](C3)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)NC3CCC(C3)O |
