A1H28
Summary
| Name: | 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid |
| Formula: | C17 H16 Cl N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 437.857 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]-2-chloranyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H16ClN5O5S/c18-9-2-1-7(3-8(9)17(26)27)29-4-10-12(24)13(25)16(28-10)23-6-22-11-14(19)20-5-21-15(11)23/h1-3,5-6,10,12-13,16,24-25H,4H2,(H,26,27)(H2,19,20,21)/t10-,12-,13-,16-/m1/s1 |
| InChIKey | InChI | 1.06 | GDDRINPKJGQIPH-XNIJJKJLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSc4ccc(Cl)c(c4)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1SC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1SCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl |
