8X1
Summary
| Name: | 5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine |
| Formula: | C14 H19 N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 429.408 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-{[(2S)-azetidine-2-carbonyl]sulfamoyl}adenosine |
| OpenEye OEToolkits | 2.0.6 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-azetidin-2-yl]carbonylsulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(NC(C1CCN1)=O)OCC2C(C(O)C(O2)n3cnc4c3ncnc4N)O |
| InChI | InChI | 1.03 | InChI=1S/C14H19N7O7S/c15-11-8-12(18-4-17-11)21(5-19-8)14-10(23)9(22)7(28-14)3-27-29(25,26)20-13(24)6-1-2-16-6/h4-7,9-10,14,16,22-23H,1-3H2,(H,20,24)(H2,15,17,18)/t6-,7+,9+,10+,14+/m0/s1 |
| InChIKey | InChI | 1.03 | DQFRXHHGQUUTOL-XLZJSAHRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)[C@@H]4CCN4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)[CH]4CCN4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@@H]4CCN4)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C4CCN4)O)O)N |
