3XO
Summary
| Name: | 2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside |
| Formula: | C21 H26 Cl N3 O8 |
| Formal charge: | 0 |
| Formula weight: | 483.899 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-chloro-4-{[2-(4-methylpiperazin-1-yl)-3,4-dioxocyclobut-1-en-1-yl]amino}phenyl alpha-D-mannopyranoside |
| OpenEye OEToolkits | 1.9.2 | 3-[[3-chloranyl-4-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-phenyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C2C(N1CCN(C)CC1)=C(C2=O)Nc4ccc(OC3OC(C(O)C(O)C3O)CO)c(Cl)c4 |
| InChI | InChI | 1.03 | InChI=1S/C21H26ClN3O8/c1-24-4-6-25(7-5-24)15-14(17(28)18(15)29)23-10-2-3-12(11(22)8-10)32-21-20(31)19(30)16(27)13(9-26)33-21/h2-3,8,13,16,19-21,23,26-27,30-31H,4-7,9H2,1H3/t13-,16-,19+,20+,21+/m1/s1 |
| InChIKey | InChI | 1.03 | OVFSRWMGARZIAS-YVNBQAQUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)C2=C(Nc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(Cl)c3)C(=O)C2=O |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)C2=C(Nc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)c(Cl)c3)C(=O)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN1CCN(CC1)C2=C(C(=O)C2=O)Nc3ccc(c(c3)Cl)OC4C(C(C(C(O4)CO)O)O)O |
