I57
Summary
| Name: | 2,6-anhydro-3,4,5-trideoxy-5-[(2-methylpropanoyl)amino]-4-(4-phenyl-1H-1,2,3-triazol-1-yl)-D-glycero-D-galacto-non-2-en onic acid |
| Synonyms: | (2~{R},3~{R},4~{S})-3-(2-methylpropanoylamino)-4-(4-phenyl-1,2,3-triazol-1-yl)-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)pro pyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid |
| Formula: | C21 H26 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 446.454 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.5 | (2~{R},3~{R},4~{S})-3-(2-methylpropanoylamino)-4-(4-phenyl-1,2,3-triazol-1-yl)-2-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)pro pyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H26N4O7/c1-11(2)20(29)22-17-14(25-9-13(23-24-25)12-6-4-3-5-7-12)8-16(21(30)31)32-19(17)18(28)15(27)10-26/h3-9,11,14-15,17-19,26-28H,10H2,1-2H3,(H,22,29)(H,30,31)/t14-,15+,17+,18+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | OGNVQLDIPUXYDH-ZPKKHLQPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C(=O)N[C@H]1[C@@H](OC(=C[C@@H]1n2cc(nn2)c3ccccc3)C(O)=O)[C@H](O)[C@H](O)CO |
| SMILES | CACTVS | 3.385 | CC(C)C(=O)N[CH]1[CH](OC(=C[CH]1n2cc(nn2)c3ccccc3)C(O)=O)[CH](O)[CH](O)CO |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | CC(C)C(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.5 | CC(C)C(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)n2cc(nn2)c3ccccc3 |
