N33
Summary
| Name: | (2S,3R,4R,5S,6R)-3-AMINO-4-({[(2S,3R,4R,5S,6R)-3-AMINO-2-{[(1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYL]OXY}-5-HYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-4-YL]OXY}METHOXY)-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2,5-DIOL |
| Formula: | C19 H38 N4 O12 |
| Formal charge: | 0 |
| Formula weight: | 514.525 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3R,4R,5S,6R)-3-amino-4-({[(2S,3R,4R,5S,6R)-3-amino-2-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-5-hydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]oxy}methoxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,5-diol (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S,3R,4R,5S,6R)-3-amino-4-[[(2S,3R,4R,5S,6R)-3-amino-2-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxymethoxy]-6-(hydroxymethyl)oxane-2,5-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(C1C(O)C(O)C(N)CC1N)C3OC(C(O)C(OCOC2C(N)C(O)OC(CO)C2O)C3N)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OCO[C@@H]3[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]3O)[C@H]2N)[C@H](O)[C@H]1O |
| SMILES | CACTVS | 3.341 | N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCO[CH]3[CH](N)[CH](O)O[CH](CO)[CH]3O)[CH]2N)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OCO[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O)N)N)O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)OCOC3C(C(OC(C3O)CO)O)N)N)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C19H38N4O12/c20-5-1-6(21)15(14(29)11(5)26)35-19-10(23)17(13(28)8(3-25)34-19)32-4-31-16-9(22)18(30)33-7(2-24)12(16)27/h5-19,24-30H,1-4,20-23H2/t5-,6+,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17-,18+,19-/m1/s1 |
| InChIKey | InChI | 1.03 | BKAACSMFIQVWGC-LZHQQFSOSA-N |
