E9W
Summary
| Name: | azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium |
| Formula: | C15 H18 N9 O4 S |
| Formal charge: | 1 |
| Formula weight: | 420.426 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-(prop-2-ynylamino)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/C15H17N9O4S/c1-2-3-18-8(25)5-29-15-22-9-12(16)19-6-20-13(9)24(15)14-11(27)10(26)7(28-14)4-21-23-17/h1,6-7,10-11,14,17,26-27H,3-5H2,(H2-,16,18,19,20,25)/p+1/t7-,10-,11-,14-/m1/s1 |
| InChIKey | InChI | 1.03 | JLTMRFGYLXJIRU-FRJWGUMJSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(=O)NCC#C)nc12 |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCC#C)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C#CCNC(=O)CSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | C#CCNC(=O)CSc1nc2c(ncnc2n1C3C(C(C(O3)CN=[N+]=N)O)O)N |
