3BK
Summary
| Name: | (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
| Synonyms: | 8-[(3,4-dichlorobenzyl)amino]adenosine |
| Formula: | C17 H18 Cl2 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 441.269 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 8-[(3,4-dichlorobenzyl)amino]adenosine |
| OpenEye OEToolkits | 1.5.0 | (2R,3R,4S,5R)-2-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | Clc1ccc(cc1Cl)CNc3nc2c(ncnc2n3C4OC(C(O)C4O)CO)N |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NCc4ccc(Cl)c(Cl)c4)nc12 |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(NCc4ccc(Cl)c(Cl)c4)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1CNc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N)Cl)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(c(cc1CNc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N)Cl)Cl |
| InChI | InChI | 1.03 | InChI=1S/C17H18Cl2N6O4/c18-8-2-1-7(3-9(8)19)4-21-17-24-11-14(20)22-6-23-15(11)25(17)16-13(28)12(27)10(5-26)29-16/h1-3,6,10,12-13,16,26-28H,4-5H2,(H,21,24)(H2,20,22,23)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.03 | VBJKVZXRYLCYGQ-XNIJJKJLSA-N |
