A6D
Summary
| Name: | (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol |
| Formula: | C17 H18 N6 O5 S2 |
| Formal charge: | 0 |
| Formula weight: | 450.492 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-{[(3-nitrobenzyl)disulfanyl]methyl}tetrahydrofuran-3,4-diol (non-preferred name) |
| OpenEye OEToolkits | 1.6.1 | (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-[(3-nitrophenyl)methyldisulfanylmethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | [O-][N+](=O)c1cccc(c1)CSSCC4OC(n3cnc2c(ncnc23)N)C(O)C4O |
| SMILES_CANONICAL | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4cccc(c4)[N+]([O-])=O)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4cccc(c4)[N+]([O-])=O)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)[N+](=O)[O-])CSSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1cc(cc(c1)[N+](=O)[O-])CSSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H18N6O5S2/c18-15-12-16(20-7-19-15)22(8-21-12)17-14(25)13(24)11(28-17)6-30-29-5-9-2-1-3-10(4-9)23(26)27/h1-4,7-8,11,13-14,17,24-25H,5-6H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | UWYQTICCMFSWOE-LSCFUAHRSA-N |
