8N1
Summary
| Name: | N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-xylofuranosylamine |
| Formula: | C24 H30 Cl N3 O5 |
| Formal charge: | 0 |
| Formula weight: | 475.965 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{2-chloro-5-[({2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}carbamoyl)amino]phenyl}-beta-D-xylofuranosylamine |
| OpenEye OEToolkits | 2.0.6 | 1-[4-chloranyl-3-[[(2~{R},3~{R},4~{R},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]amino]phenyl]-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(cccc(c1)\C(=C)C)C(C)(C)NC(Nc2ccc(c(c2)NC3OC(C(C3O)O)CO)Cl)=O |
| InChI | InChI | 1.03 | InChI=1S/C24H30ClN3O5/c1-13(2)14-6-5-7-15(10-14)24(3,4)28-23(32)26-16-8-9-17(25)18(11-16)27-22-21(31)20(30)19(12-29)33-22/h5-11,19-22,27,29-31H,1,12H2,2-4H3,(H2,26,28,32)/t19-,20+,21-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | RGENKIJBZZZCQP-CIAFKFPVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2 |
| SMILES | CACTVS | 3.385 | CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(N[CH]3O[CH](CO)[CH](O)[CH]3O)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)N[C@H]3[C@@H]([C@H]([C@H](O3)CO)O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)NC3C(C(C(O3)CO)O)O)Cl |
