4J1
Summary
| Name: | (2R,3R,4S,5S,6R)-2-[4-[1-[4-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Formula: | C22 H33 N5 O8 |
| Formal charge: | 0 |
| Formula weight: | 495.526 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[4-[1-[4-[6-[(~{Z})-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]butyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H33N5O8/c28-13-18-19(30)20(31)21(32)22(35-18)34-10-4-2-6-15-12-27(26-25-15)9-3-1-5-14-7-8-17(29)16(24-14)11-23-33/h7-8,11-12,18-22,28-33H,1-6,9-10,13H2/b23-11-/t18-,19-,20+,21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | CPMPZKJNKKACAD-PVOZXIKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](OCCCCc2cn(CCCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](OCCCCc2cn(CCCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1CCCCn2cc(nn2)CCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(nc1CCCCn2cc(nn2)CCCCOC3C(C(C(C(O3)CO)O)O)O)C=NO)O |
