A1DST
Summary
| Name: | 2-{(1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}ethan-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 | 2-{(1R,2S)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}ethan-1-ol |
| OpenEye OEToolkits | 3.1.0.0 | 2-[(1~{R},2~{S})-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclopentyl]ethanol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | OCCC1CCCC1Nc1ncnc2[NH]ccc21 |
| InChI | InChI | 1.06 | InChI=1S/C13H18N4O/c18-7-5-9-2-1-3-11(9)17-13-10-4-6-14-12(10)15-8-16-13/h4,6,8-9,11,18H,1-3,5,7H2,(H2,14,15,16,17)/t9-,11+/m1/s1 |
| InChIKey | InChI | 1.06 | QQSIBRIQBLJSBM-KOLCDFICSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCC[C@H]1CCC[C@@H]1Nc2ncnc3[nH]ccc23 |
| SMILES | CACTVS | 3.385 | OCC[CH]1CCC[CH]1Nc2ncnc3[nH]ccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)N[C@H]3CCC[C@@H]3CCO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1c[nH]c2c1c(ncn2)NC3CCCC3CCO |
