A1H3D
Summary
| Name: | 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid |
| Formula: | C18 H19 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 417.439 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H19N5O5S/c19-15-12-16(21-7-20-15)23(8-22-12)17-14(25)13(24)11(28-17)6-29-5-9-2-1-3-10(4-9)18(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H,26,27)(H2,19,20,21) |
| InChIKey | InChI | 1.06 | FRBGIZZDIAVFAN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4cccc(c4)C(O)=O)[C@H](O)[C@@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cccc(c4)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)O)CSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)O)CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
