A1DXF
Summary
| Name: | (1S,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutan-1-ol |
| Formula: | C10 H12 N4 O |
| Formal charge: | 0 |
| Formula weight: | 204.228 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (1S,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | (1~{S},2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclobutan-1-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OC1CCC1Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C10H12N4O/c15-8-2-1-7(8)14-10-6-3-4-11-9(6)12-5-13-10/h3-5,7-8,15H,1-2H2,(H2,11,12,13,14)/t7-,8-/m0/s1 |
| InChIKey | InChI | 1.06 | WQMGDGCFNTVNMI-YUMQZZPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1CC[C@@H]1Nc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | O[CH]1CC[CH]1Nc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N[C@H]3CC[C@@H]3O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC3CCC3O |
