M8E
Summary
| Name: | 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine |
| Formula: | C17 H27 N7 O4 |
| Formal charge: | 0 |
| Formula weight: | 393.441 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-{[4-(aminooxy)butyl](methyl)amino}-5'-deoxy-8-ethenyladenosine |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4S,5R)-2-(6-amino-8-ethenyl-purin-9-yl)-5-[(4-aminooxybutyl-methyl-amino)methyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | n2c1c(ncnc1n(c2\C=C)C3OC(C(O)C3O)CN(CCCCON)C)N |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(CCCCON)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(C=C)nc3c(N)ncnc23 |
| SMILES | CACTVS | 3.341 | CN(CCCCON)C[CH]1O[CH]([CH](O)[CH]1O)n2c(C=C)nc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[N@@](CCCCON)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2c(nc3c2ncnc3N)C=C)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CN(CCCCON)CC1C(C(C(O1)n2c(nc3c2ncnc3N)C=C)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H27N7O4/c1-3-11-22-12-15(18)20-9-21-16(12)24(11)17-14(26)13(25)10(28-17)8-23(2)6-4-5-7-27-19/h3,9-10,13-14,17,25-26H,1,4-8,19H2,2H3,(H2,18,20,21)/t10-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | XUKYGMIDWKBMIW-IWCJZZDYSA-N |
