A1H3B
Summary
| Name: | 3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-(4-hydroxyphenyl)benzoic acid |
| Formula: | C24 H23 N5 O6 S |
| Formal charge: | 0 |
| Formula weight: | 509.534 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]-5-(4-hydroxyphenyl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C24H23N5O6S/c25-21-18-22(27-10-26-21)29(11-28-18)23-20(32)19(31)17(35-23)9-36-8-12-5-14(7-15(6-12)24(33)34)13-1-3-16(30)4-2-13/h1-7,10-11,17,19-20,23,30-32H,8-9H2,(H,33,34)(H2,25,26,27) |
| InChIKey | InChI | 1.06 | PZWOIOSYCOECFR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CSCc4cc(cc(c4)c5ccc(O)cc5)C(O)=O)[C@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4)c5ccc(O)cc5)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cc(cc(c2)C(=O)O)CSC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2cc(cc(c2)C(=O)O)CSCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O |
