A1H3A
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-chloranyl-benzoic acid |
| Formula: | C18 H18 Cl N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 451.884 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-chloranyl-benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H18ClN5O5S/c19-10-2-1-8(3-9(10)18(27)28)4-30-5-11-13(25)14(26)17(29-11)24-7-23-12-15(20)21-6-22-16(12)24/h1-3,6-7,11,13-14,17,25-26H,4-5H2,(H,27,28)(H2,20,21,22)/t11-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | LWRXIEBTUHHZRW-LSCFUAHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCc4ccc(Cl)c(c4)C(O)=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4ccc(Cl)c(c4)C(O)=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1CSC[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(cc1CSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)C(=O)O)Cl |
