DL8
Summary
Name: | N-[(4-PHENYL-1H-1,2,3-TRIAZOL-1-YL)ACETYL]-BETA-D-GLUCOPYRANOSYLAMINE |
Formula: | C16 H20 N4 O6 |
Formal charge: | 0 |
Formula weight: | 364.353 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | N-[(4-phenyl-1H-1,2,3-triazol-1-yl)acetyl]-beta-D-glucopyranosylamine |
OpenEye OEToolkits | 1.5.0 | 2-(4-phenyl-1,2,3-triazol-1-yl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(NC1OC(C(O)C(O)C1O)CO)Cn3nnc(c2ccccc2)c3 |
SMILES_CANONICAL | CACTVS | 3.341 | OC[C@H]1O[C@@H](NC(=O)Cn2cc(nn2)c3ccccc3)[C@H](O)[C@@H](O)[C@@H]1O |
SMILES | CACTVS | 3.341 | OC[CH]1O[CH](NC(=O)Cn2cc(nn2)c3ccccc3)[CH](O)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cn(nn2)CC(=O)N[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)c2cn(nn2)CC(=O)NC3C(C(C(C(O3)CO)O)O)O |
InChI | InChI | 1.03 | InChI=1S/C16H20N4O6/c21-8-11-13(23)14(24)15(25)16(26-11)17-12(22)7-20-6-10(18-19-20)9-4-2-1-3-5-9/h1-6,11,13-16,21,23-25H,7-8H2,(H,17,22)/t11-,13-,14+,15-,16-/m1/s1 |
InChIKey | InChI | 1.03 | NWFJPPOXTYDHDB-YMILTQATSA-N |