YNO
Summary
| Name: | 5-bromanyl-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-chloranyl-1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-oxan-2-yl]sulfanyl-pyridine-2-carbonitrile |
| Formula: | C18 H16 Br Cl N6 O4 S2 |
| Formal charge: | 0 |
| Formula weight: | 559.844 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-bromanyl-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-4-[4-(4-chloranyl-1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3-methoxy-5-oxidanyl-oxan-2-yl]sulfanyl-pyridine-2-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H16BrClN6O4S2/c1-29-16-14(26-5-10(24-25-26)17-23-13(20)7-31-17)15(28)11(6-27)30-18(16)32-12-2-8(19)4-22-9(12)3-21/h2,4-5,7,11,14-16,18,27-28H,6H2,1H3/t11-,14+,15+,16-,18-/m1/s1 |
| InChIKey | InChI | 1.06 | MZSZXCMHHUHYMW-PTERYMMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@H]1[C@H](O[C@H](CO)[C@H](O)[C@@H]1n2cc(nn2)c3scc(Cl)n3)Sc4cc(Br)cnc4C#N |
| SMILES | CACTVS | 3.385 | CO[CH]1[CH](O[CH](CO)[CH](O)[CH]1n2cc(nn2)c3scc(Cl)n3)Sc4cc(Br)cnc4C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1Sc2cc(cnc2C#N)Br)CO)O)n3cc(nn3)c4nc(cs4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(C(C(OC1Sc2cc(cnc2C#N)Br)CO)O)n3cc(nn3)c4nc(cs4)Cl |
