PN8
Summary
| Name: | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol |
| Formula: | C7 H14 N3 O4 |
| Formal charge: | 1 |
| Formula weight: | 204.204 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[(azanylidyne-$l^{4}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C7H14N3O4/c8-10-9-2-3-4(11)1-5(12)7(14)6(3)13/h3-7,9,11-14H,1-2H2/t3-,4-,5-,6+,7+/m0/s1 |
| InChIKey | InChI | 1.03 | FBFTWYYGVGMNEW-YPPKRKOXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@H]1C[C@H](O)[C@H](CN[N]#N)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | O[CH]1C[CH](O)[CH](CN[N]#N)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)CN[N]#N)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1C(C(C(C(C1O)O)O)CN[N]#N)O |
