E2K
Summary
| Name: | 4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid |
| Formula: | C14 H18 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 410.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H18N8O5S/c15-11-8-12(18-5-17-11)22(14(20-8)28-3-1-2-7(23)24)13-10(26)9(25)6(27-13)4-19-21-16/h5-6,9-10,13,25-26H,1-4H2,(H,23,24)(H2,15,17,18)/t6-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | YDCJYDBENZTCNX-ZRFIDHNTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCCCC(O)=O)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCCC(O)=O)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(c(n2)SCCCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(c(n2)SCCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-])O)O)N |
