A1JMZ
Summary
| Name: | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol |
| Formula: | C20 H19 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 409.462 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-(naphthalen-2-ylsulfanylmethyl)oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C20H19N5O3S/c21-18-15-19(23-9-22-18)25(10-24-15)20-17(27)16(26)14(28-20)8-29-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,14,16-17,20,26-27H,8H2,(H2,21,22,23)/t14-,16-,17-,20-/m1/s1 |
| InChIKey | InChI | 1.06 | XAHNLKRFYZFWKR-WVSUBDOOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4ccc5ccccc5c4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSc4ccc5ccccc5c4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)SC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2cc(ccc2c1)SCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O |
