6AF
Summary
| Name: | (2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol |
| Formula: | C17 H21 Br N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 441.343 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol |
| OpenEye OEToolkits | 2.0.4 | (2~{R},3~{R})-3-[5-bromanyl-2-[[4-(cyclopropylsulfonimidoyl)phenyl]amino]pyrimidin-4-yl]oxybutan-2-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3(Nc1ccc(cc1)S(C2CC2)(=O)=N)nc(c(cn3)Br)OC(C(O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C17H21BrN4O3S/c1-10(23)11(2)25-16-15(18)9-20-17(22-16)21-12-3-5-13(6-4-12)26(19,24)14-7-8-14/h3-6,9-11,14,19,23H,7-8H2,1-2H3,(H,20,21,22)/t10-,11-,26+/m1/s1 |
| InChIKey | InChI | 1.03 | FTQAAMOHZPWVFX-KDHKCVMQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(cc2)[S@](=N)(=O)C3CC3)ncc1Br |
| SMILES | CACTVS | 3.385 | C[CH](O)[CH](C)Oc1nc(Nc2ccc(cc2)[S](=N)(=O)C3CC3)ncc1Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | C[C@H]([C@@H](C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)Br)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC(C(C)Oc1c(cnc(n1)Nc2ccc(cc2)S(=N)(=O)C3CC3)Br)O |
