A1H29
Summary
| Name: | (2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol |
| Formula: | C14 H18 N8 O3 S |
| Formal charge: | 0 |
| Formula weight: | 378.41 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-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C14H18N8O3S/c15-12-9-13(17-5-16-12)22(6-18-9)14-11(24)10(23)8(25-14)4-26-2-1-7-3-19-21-20-7/h3,5-6,8,10-11,14,23-24H,1-2,4H2,(H2,15,16,17)(H,19,20,21) |
| InChIKey | InChI | 1.06 | WYIUJTAPUMGPDU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCc4c[nH]nn4)[C@H](O)[C@@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCc4c[nH]nn4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(nn[nH]1)CCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(nn[nH]1)CCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
