KON
Summary
Name: | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-iodanylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
Formula: | C20 H17 F3 I N3 O4 S |
Formal charge: | 0 |
Formula weight: | 579.331 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(3-iodanylphenyl)sulfanyl-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxane-3,5-diol |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C20H17F3IN3O4S/c21-12-4-9(5-13(22)16(12)23)14-7-27(26-25-14)17-18(29)15(8-28)31-20(19(17)30)32-11-3-1-2-10(24)6-11/h1-7,15,17-20,28-30H,8H2/t15-,17+,18+,19-,20-/m1/s1 |
InChIKey | InChI | 1.03 | IJLSMJUIROKJFU-DABHTEOTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](Sc2cccc(I)c2)[C@H](O)[C@H]([C@H]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4 |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH](Sc2cccc(I)c2)[CH](O)[CH]([CH]1O)n3cc(nn3)c4cc(F)c(F)c(F)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)I)S[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)I)SC2C(C(C(C(O2)CO)O)n3cc(nn3)c4cc(c(c(c4)F)F)F)O |