5KT
Summary
| Name: | 3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside |
| Formula: | C24 H28 N6 O8 S3 |
| Formal charge: | 0 |
| Formula weight: | 624.71 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-deoxy-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-1-thio-3-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranoside |
| OpenEye OEToolkits | 1.9.2 | (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-(4-thiophen-3-yl-1,2,3-triazol-1-yl)oxan-2-yl]sulfanyl-4-(4-thiophen-3-yl-1,2,3-triazol-1-yl)oxane-3,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C4C(O)C(C(O)C(SC1C(O)C(C(C(O1)CO)O)n2cc(nn2)c3ccsc3)O4)n5cc(nn5)c6cscc6)O |
| InChI | InChI | 1.03 | InChI=1S/C24H28N6O8S3/c31-7-15-19(33)17(29-5-13(25-27-29)11-1-3-39-9-11)21(35)23(37-15)41-24-22(36)18(20(34)16(8-32)38-24)30-6-14(26-28-30)12-2-4-40-10-12/h1-6,9-10,15-24,31-36H,7-8H2/t15-,16-,17+,18+,19+,20+,21-,22-,23+,24+/m1/s1 |
| InChIKey | InChI | 1.03 | OYKAQKLJBYMZSV-VLLPDFJVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@@H]([C@H]2O)n3cc(nn3)c4cscc4)[C@H](O)[C@H]([C@H]1O)n5cc(nn5)c6cscc6 |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](S[CH]2O[CH](CO)[CH](O)[CH]([CH]2O)n3cc(nn3)c4cscc4)[CH](O)[CH]([CH]1O)n5cc(nn5)c6cscc6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cscc1c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cscc1c2cn(nn2)C3C(C(OC(C3O)SC4C(C(C(C(O4)CO)O)n5cc(nn5)c6ccsc6)O)CO)O |
