SJP
Summary
| Name: | (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide |
| Formula: | C27 H52 F N7 O11 |
| Formal charge: | 0 |
| Formula weight: | 669.74 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide |
| OpenEye OEToolkits | 1.7.6 | (2R,3R)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-5-azanyl-2-oxidanyl-cyclohexyl]-4-azanyl-3-fluoranyl-2-oxidanyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C(OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C(N)C4 |
| InChI | InChI | 1.03 | InChI=1S/C27H52FN7O11/c28-12(8-31)18(37)24(40)35-16-5-15(34)21(44-25-13(32)3-1-10(6-29)41-25)23(19(16)38)46-27-20(39)22(17(9-36)43-27)45-26-14(33)4-2-11(7-30)42-26/h10-23,25-27,36-39H,1-9,29-34H2,(H,35,40)/t10-,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23+,25+,26+,27-/m0/s1 |
| InChIKey | InChI | 1.03 | XWTWBGQMVSXRIE-ZLDKHCKJSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC[C@@H](F)[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O |
| SMILES | CACTVS | 3.385 | NC[CH](F)[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CN)CC[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H](CC[C@@H](O4)CN)N)O)O)NC(=O)[C@H]([C@@H](CN)F)O)N)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CC(C(OC1CN)OC2C(CC(C(C2OC3C(C(C(O3)CO)OC4C(CCC(O4)CN)N)O)O)NC(=O)C(C(CN)F)O)N)N |
