A1MFS
Summary
| Name: | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3-cyano-pyrrolo[2,3-c]pyridin-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methylimino-azanylidene-azanium |
| Formula: | C13 H14 N7 O2 S |
| Formal charge: | 1 |
| Formula weight: | 332.361 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3-cyano-pyrrolo[2,3-c]pyridin-1-yl)-3,4-bis(oxidanyl)thiolan-2-yl]methylimino-azanylidene-azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H14N7O2S/c14-1-6-5-20(8-3-17-2-7(15)10(6)8)13-12(22)11(21)9(23-13)4-18-19-16/h2-3,5,9,11-13,16,21-22H,4,15H2/q+1/t9-,11-,12-,13-/m1/s1 |
| InChIKey | InChI | 1.06 | FRRLRNWTFYUYLV-OJAKKHQRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1cncc2n(cc(C#N)c12)[C@@H]3S[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1cncc2n(cc(C#N)c12)[CH]3S[CH](CN=[N+]=N)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1c(c2c(cn1)n(cc2C#N)[C@H]3[C@@H]([C@@H]([C@H](S3)CN=[N+]=N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c(c2c(cn1)n(cc2C#N)C3C(C(C(S3)CN=[N+]=N)O)O)N |
