KUX
5'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine
| Created: | 2022-02-16 |
| Last modified: | 2022-05-18 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 51 |
| Chiral Atom Count | 4 |
| Bond Count | 54 |
| Aromatic Bond Count | 16 |
Chemical Component Summary | |
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| Name | 5'-O-[(4-cyano-2-hydroxybenzoyl)sulfamoyl]adenosine |
| Systematic Name (OpenEye OEToolkits) | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(4-cyano-2-oxidanyl-phenyl)carbonylsulfamate |
| Formula | C18 H17 N7 O8 S |
| Molecular Weight | 491.435 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1ccc(c(O)c1)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[CH](O)[CH]3O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
| Canonical SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4ccc(cc4O)C#N)[C@@H](O)[C@H]3O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1C#N)O)C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C18H17N7O8S/c19-4-8-1-2-9(10(26)3-8)17(29)24-34(30,31)32-5-11-13(27)14(28)18(33-11)25-7-23-12-15(20)21-6-22-16(12)25/h1-3,6-7,11,13-14,18,26-28H,5H2,(H,24,29)(H2,20,21,22)/t11-,13-,14-,18-/m1/s1 |
| InChIKey | InChI | 1.03 | WCJMOPOQHFMEGK-XWXWGSFUSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 163321816 |
