A5D
Summary
| Name: | (2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol |
| Formula: | C17 H19 N5 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 405.494 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-[(benzyldisulfanyl)methyl]tetrahydrofuran-3,4-diol (non-preferred name) |
| OpenEye OEToolkits | 1.6.1 | (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(phenylmethyldisulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CSSCc4ccccc4)N |
| SMILES_CANONICAL | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSSCc4ccccc4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.352 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSSCc4ccccc4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CSSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CSSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H19N5O3S2/c18-15-12-16(20-8-19-15)22(9-21-12)17-14(24)13(23)11(25-17)7-27-26-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-24H,6-7H2,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | DBQUNXDCOIKHGM-LSCFUAHRSA-N |
