E3K
Summary
| Name: | azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium |
| Formula: | C14 H20 N9 O4 S2 |
| Formal charge: | 1 |
| Formula weight: | 442.497 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(2-sulfanylethylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C14H19N9O4S2/c15-11-8-12(19-5-18-11)23(14(21-8)29-4-7(24)17-1-2-28)13-10(26)9(25)6(27-13)3-20-22-16/h5-6,9-10,13,16,25-26H,1-4H2,(H3-,15,17,18,19,24,28)/p+1/t6-,9-,10-,13-/m1/s1 |
| InChIKey | InChI | 1.03 | NHSXSGMIRVLMKS-ZRFIDHNTSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(=O)NCCS)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCCS)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(c(n2)SCC(=O)NCCS)[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)SCC(=O)NCCS)C3C(C(C(O3)CN=[N+]=N)O)O)N |
