A1IFS
Summary
| Name: | (2S)-1-[4-[[(3R)-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-N-methyl-pyrrolidine-2-carboxamide |
| Formula: | C17 H27 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 381.493 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[4-[[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]methyl-methyl-amino]-6-methyl-pyrimidin-2-yl]-~{N}-methyl-pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H27N5O3S/c1-12-9-15(21(3)10-13-6-8-26(24,25)11-13)20-17(19-12)22-7-4-5-14(22)16(23)18-2/h9,13-14H,4-8,10-11H2,1-3H3,(H,18,23)/t13-,14+/m1/s1 |
| InChIKey | InChI | 1.06 | FPDVOQXTUVFQHW-KGLIPLIRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)[C@@H]1CCCN1c2nc(C)cc(n2)N(C)C[C@H]3CC[S](=O)(=O)C3 |
| SMILES | CACTVS | 3.385 | CNC(=O)[CH]1CCCN1c2nc(C)cc(n2)N(C)C[CH]3CC[S](=O)(=O)C3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)N2CCC[C@H]2C(=O)NC)N(C)C[C@H]3CCS(=O)(=O)C3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(nc(n1)N2CCCC2C(=O)NC)N(C)CC3CCS(=O)(=O)C3 |
