5AQ
Summary
| Name: | 8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine |
| Formula: | C20 H24 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 460.507 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 8-({2-oxo-2-[(2-phenylethyl)amino]ethyl}sulfanyl)adenosine |
| OpenEye OEToolkits | 1.9.2 | 2-[6-azanyl-9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanyl-N-(2-phenylethyl)ethanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c4nc3n(C1C(C(C(O1)CO)O)O)c(SCC(NCCc2ccccc2)=O)nc3c(n4)N |
| InChI | InChI | 1.03 | InChI=1S/C20H24N6O5S/c21-17-14-18(24-10-23-17)26(19-16(30)15(29)12(8-27)31-19)20(25-14)32-9-13(28)22-7-6-11-4-2-1-3-5-11/h1-5,10,12,15-16,19,27,29-30H,6-9H2,(H,22,28)(H2,21,23,24)/t12-,15-,16-,19-/m1/s1 |
| InChIKey | InChI | 1.03 | WAETXEWYOOCYCX-BGIGGGFGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(SCC(=O)NCCc4ccccc4)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3O[CH](CO)[CH](O)[CH]3O)c(SCC(=O)NCCc4ccccc4)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3n2[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CCNC(=O)CSc2nc3c(ncnc3n2C4C(C(C(O4)CO)O)O)N |
