9P8
Summary
| Name: | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
| Formula: | C27 H40 N4 O16 |
| Formal charge: | 0 |
| Formula weight: | 676.624 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[4-(pyridin-2-ylmethoxymethyl)-1,2,3-triazol-1-yl]oxan-4-yl]oxy-3,5-bis(oxidanyl)oxan-4-yl]oxy-oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C27H40N4O16/c32-6-13-16(35)19(38)20(39)26(44-13)47-24-18(37)15(8-34)45-27(22(24)41)46-23-17(36)14(7-33)43-25(21(23)40)31-5-12(29-30-31)10-42-9-11-3-1-2-4-28-11/h1-5,13-27,32-41H,6-10H2/t13-,14-,15-,16-,17-,18-,19+,20-,21-,22-,23+,24+,25-,26+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | GZCRLDXRIWVPBY-FLQYNTDFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H]([C@@H]3O)n4cc(COCc5ccccn5)nn4)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH]2[CH](O)[CH](CO)O[CH](O[CH]3[CH](O)[CH](CO)O[CH]([CH]3O)n4cc(COCc5ccccn5)nn4)[CH]2O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)COCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccnc(c1)COCc2cn(nn2)C3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)CO)O)O)O)O)O |
