A1B9W
Summary
| Name: | 5'-S-(3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)-5'-thioadenosine |
| Formula: | C26 H29 Cl N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 541.065 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5'-S-(3-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}propyl)-5'-thioadenosine |
| OpenEye OEToolkits | 3.1.0.0 | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[3-[[3-(4-chlorophenyl)phenyl]methylamino]propylsulfanylmethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1ccc(cc1)c1cccc(c1)CNCCCSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.06 | InChI=1S/C26H29ClN6O3S/c27-19-7-5-17(6-8-19)18-4-1-3-16(11-18)12-29-9-2-10-37-13-20-22(34)23(35)26(36-20)33-15-32-21-24(28)30-14-31-25(21)33/h1,3-8,11,14-15,20,22-23,26,29,34-35H,2,9-10,12-13H2,(H2,28,30,31)/t20-,22-,23-,26-/m1/s1 |
| InChIKey | InChI | 1.06 | FHYIZIPPSUZZSB-HUBRGWSESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCCNCc4cccc(c4)c5ccc(Cl)cc5)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCCNCc4cccc(c4)c5ccc(Cl)cc5)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1cc(cc(c1)c2ccc(cc2)Cl)CNCCCSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
