A1H3C
Summary
| Name: | 5-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-2-phenyl-benzoic acid |
| Formula: | C24 H23 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 493.535 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]methylsulfanylmethyl]-2-phenyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H23N5O5S/c25-21-18-22(27-11-26-21)29(12-28-18)23-20(31)19(30)17(34-23)10-35-9-13-6-7-15(16(8-13)24(32)33)14-4-2-1-3-5-14/h1-8,11-12,17,19-20,23,30-31H,9-10H2,(H,32,33)(H2,25,26,27) |
| InChIKey | InChI | 1.06 | UYWKUMPLJFKERM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[C@H](O)[C@@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4ccc(c5ccccc5)c(c4)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2ccc(cc2C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2ccc(cc2C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
