A1JM1
Summary
| Name: | (1~{R},2~{S},3~{R},5~{S})-3-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)cyclopentane-1,2-diol |
| Formula: | C18 H18 N6 O2 S2 |
| Formal charge: | 0 |
| Formula weight: | 414.505 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S},3~{R},5~{S})-3-(6-aminopurin-9-yl)-5-(1,3-benzothiazol-2-ylsulfanylmethyl)cyclopentane-1,2-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H18N6O2S2/c19-16-13-17(21-7-20-16)24(8-22-13)11-5-9(14(25)15(11)26)6-27-18-23-10-3-1-2-4-12(10)28-18/h1-4,7-9,11,14-15,25-26H,5-6H2,(H2,19,20,21)/t9-,11-,14-,15+/m1/s1 |
| InChIKey | InChI | 1.06 | HUTNNBOUQMNUAN-VGKMCQHDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3C[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3C[CH](CSc4sc5ccccc5n4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)SC[C@H]3C[C@H]([C@@H]([C@@H]3O)O)n4cnc5c4ncnc5N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc2c(c1)nc(s2)SCC3CC(C(C3O)O)n4cnc5c4ncnc5N |
