P8J
Summary
| Name: | methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside |
| Formula: | C16 H27 N3 O11 |
| Formal charge: | 0 |
| Formula weight: | 437.399 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 3-O-[(1-beta-D-galactopyranosyl-1H-1,2,3-triazol-4-yl)methyl]-beta-D-galactopyranoside |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-[4-[[(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-methoxy-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]-1,2,3-triazol-1-yl]oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2c(COC1C(C(OC)OC(CO)C1O)O)nnn2C3C(C(C(C(CO)O3)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H27N3O11/c1-27-16-13(26)14(10(23)8(4-21)30-16)28-5-6-2-19(18-17-6)15-12(25)11(24)9(22)7(3-20)29-15/h2,7-16,20-26H,3-5H2,1H3/t7-,8-,9+,10+,11+,12-,13-,14+,15-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | KDTWYQHAYRRJMY-JEECUGMMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OCc2cn(nn2)[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]1O |
| SMILES | CACTVS | 3.385 | CO[CH]1O[CH](CO)[CH](O)[CH](OCc2cn(nn2)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OCc2cn(nn2)[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | COC1C(C(C(C(O1)CO)O)OCc2cn(nn2)C3C(C(C(C(O3)CO)O)O)O)O |
