HJO
Summary
| Name: | N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2R,3R,4R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide |
| Formula: | C21 H41 N5 O8 |
| Formal charge: | 0 |
| Formula weight: | 491.579 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(1~{R},2~{R},3~{R},4~{S},5~{S})-4-[(2~{R},3~{R},6~{S})-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2~{R},3~{R},4~{R})-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H41N5O8/c1-9(27)26-13-6-12(24)16(33-19-11(23)5-4-10(7-22)32-19)14(28)17(13)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11+,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m0/s1 |
| InChIKey | InChI | 1.03 | NVWHEJSLTXSZGG-RKWCMCGNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(C)=O |
| SMILES | CACTVS | 3.385 | CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3O[CH](CN)CC[CH]3N)[CH](N)C[CH]2NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(=O)N[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@H]([C@H](C(CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(=O)NC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CCC(O3)CN)N)N |
