GET
Summary
| Name: | GENETICIN |
| Synonyms: | G418 |
| Formula: | C20 H40 N4 O10 |
| Formal charge: | 0 |
| Formula weight: | 496.552 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1R,2S,3S,4R,6S)-4,6-diamino-3-{[3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranosyl]oxy}-2-hydroxycyclohexyl 2-amino-2,7-dideoxy-D-glycero-alpha-D-gluco-heptopyranoside |
| OpenEye OEToolkits | 1.5.0 | (2R,3S,4R,5R,6S)-5-amino-6-[(1R,2S,3S,4R,6S)-4,6-diamino-3-[(2R,3R,4R,5R)-3,5-dihydroxy-5-methyl-4-methylamino-oxan-2-yl]oxy-2-hydroxy-cyclohexyl]oxy-2-(1-hydroxyethyl)oxane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O(C2C(O)C(OC1OC(C(O)C)C(O)C(O)C1N)C(N)CC2N)C3OCC(O)(C(NC)C3O)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H]([C@@H](C)O)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O |
| SMILES | CACTVS | 3.341 | CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](N)C[CH](N)[CH](O[CH]3O[CH]([CH](C)O)[CH](O)[CH](O)[CH]3N)[CH]2O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C1C(C(C(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | BRZYSWJRSDMWLG-DJWUNRQOSA-N |
