RWI
Summary
| Name: | (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl}oxy)butanedioic acid |
| Synonyms: | (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucosyl}oxy)butanedioic acid (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-D-glucosyl}oxy)butanedioic acid; (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-glucosyl}oxy)butanedioic acid |
| Formula: | C11 H18 N2 O11 |
| Formal charge: | 0 |
| Formula weight: | 354.267 Da |
| Component type: | D-saccharide |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl}oxy)butanedioic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(oxidanylcarbamoylamino)oxan-2-yl]oxyb utanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1C(O)C(O)C(CO)OC1OC(C(=O)O)CC(O)=O)NO |
| InChI | InChI | 1.03 | InChI=1S/C11H18N2O11/c14-2-4-7(17)8(18)6(12-11(21)13-22)10(24-4)23-3(9(19)20)1-5(15)16/h3-4,6-8,10,14,17-18,22H,1-2H2,(H,15,16)(H,19,20)(H2,12,13,21)/t3-,4+,6+,7+,8+,10-/m0/s1 |
| InChIKey | InChI | 1.03 | QOPUTRBEPJZLTE-NKQVSKEESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](O[C@@H](CC(O)=O)C(O)=O)[C@H](NC(=O)NO)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](O[CH](CC(O)=O)C(O)=O)[CH](NC(=O)NO)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)NO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)NC(=O)NO)O)O)O |
