QPU
Summary
| Name: | 1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-glucopyranosyl)-D-glucitol |
| Formula: | C19 H35 N O12 |
| Formal charge: | 0 |
| Formula weight: | 469.481 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 1,5-anhydro-4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-methylcyclohexyl]amino}-alpha-D-glucopyranosyl)-D-glucitol |
| OpenEye OEToolkits | 1.5.0 | (1R,2S,3S,4S,5R)-4-[[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyl-oxan-3-yl]amino]-6-methyl-cyclohexane-1,2,3,5-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(C1C(OCC(O)C1O)CO)C3OC(C(NC2C(O)C(C)C(O)C(O)C2O)C(O)C3O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)CO[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3[C@H](O)[C@H](C)[C@@H](O)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | C[CH]1O[CH](O[CH]2[CH](O)[CH](O)CO[CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3[CH](O)[CH](C)[CH](O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC1[C@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)N[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC[C@@H]([C@H]3O)O)CO)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC1C(C(C(C(C1O)O)O)NC2C(OC(C(C2O)O)OC3C(OCC(C3O)O)CO)C)O |
| InChI | InChI | 1.03 | InChI=1S/C19H35NO12/c1-5-11(23)10(15(27)16(28)12(5)24)20-9-6(2)31-19(17(29)14(9)26)32-18-8(3-21)30-4-7(22)13(18)25/h5-29H,3-4H2,1-2H3/t5-,6+,7-,8+,9+,10-,11+,12+,13+,14-,15-,16-,17+,18+,19+/m0/s1 |
| InChIKey | InChI | 1.03 | NJMZSGBZXMLUCS-JMXNYNASSA-N |
