QSL
Summary
| Name: | 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione |
| Formula: | C10 H12 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 252.293 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[1,1-bis(oxidanylidene)thietan-3-yl]methyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S1(=O)CC(CNc2ncnc3[NH]ccc23)C1 |
| InChI | InChI | 1.03 | InChI=1S/C10H12N4O2S/c15-17(16)4-7(5-17)3-12-10-8-1-2-11-9(8)13-6-14-10/h1-2,6-7H,3-5H2,(H2,11,12,13,14) |
| InChIKey | InChI | 1.03 | HQLHPXNPOGHZFK-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=[S]1(=O)CC(CNc2ncnc3[nH]ccc23)C1 |
| SMILES | CACTVS | 3.385 | O=[S]1(=O)CC(CNc2ncnc3[nH]ccc23)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)NCC3CS(=O)(=O)C3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c[nH]c2c1c(ncn2)NCC3CS(=O)(=O)C3 |
