A1JM0
Summary
| Name: | (2~{S},3~{S},4~{R},5~{R})-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol |
| Formula: | C18 H18 N6 O3 S2 |
| Formal charge: | 0 |
| Formula weight: | 430.504 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S},3~{S},4~{R},5~{R})-2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-[6-(methylamino)purin-9-yl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C18H18N6O3S2/c1-19-15-12-16(21-7-20-15)24(8-22-12)17-14(26)13(25)10(27-17)6-28-18-23-9-4-2-3-5-11(9)29-18/h2-5,7-8,10,13-14,17,25-26H,6H2,1H3,(H,19,20,21)/t10-,13-,14-,17-/m1/s1 |
| InChIKey | InChI | 1.06 | LXTIEQOZGSBTHB-IWCJZZDYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNc1ncnc2n(cnc12)[C@@H]3O[C@H](CSc4sc5ccccc5n4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | CNc1ncnc2n(cnc12)[CH]3O[CH](CSc4sc5ccccc5n4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSc4nc5ccccc5s4)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CSc4nc5ccccc5s4)O)O |
