A1KOW
Summary
| Name: | 3-[[(2~{S},6~{R})-6-(6-aminopurin-9-yl)morpholin-2-yl]methylsulfanylmethyl]benzoic acid |
| Formula: | C18 H20 N6 O3 S |
| Formal charge: | 0 |
| Formula weight: | 400.455 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[[(2~{S},6~{R})-6-(6-aminopurin-9-yl)morpholin-2-yl]methylsulfanylmethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H20N6O3S/c19-16-15-17(22-9-21-16)24(10-23-15)14-6-20-5-13(27-14)8-28-7-11-2-1-3-12(4-11)18(25)26/h1-4,9-10,13-14,20H,5-8H2,(H,25,26)(H2,19,21,22)/t13-,14+/m0/s1 |
| InChIKey | InChI | 1.06 | WKQAPDQFMAZIBN-UONOGXRCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@H]3CNC[C@@H](CSCc4cccc(c4)C(O)=O)O3 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3CNC[CH](CSCc4cccc(c4)C(O)=O)O3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)O)CSC[C@@H]2CNC[C@@H](O2)n3cnc4c3ncnc4N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)C(=O)O)CSCC2CNCC(O2)n3cnc4c3ncnc4N |
