R2V
Summary
| Name: | 5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine |
| Formula: | C17 H19 N7 O7 S |
| Formal charge: | 0 |
| Formula weight: | 465.44 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-deoxy-5'-{[(3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}adenosine |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-3-oxidanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1(cnc2c(N)ncnc12)C3OC(C(O)C3O)CNS(NC(c4cccc(c4)O)=O)(=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C17H19N7O7S/c18-14-11-15(20-6-19-14)24(7-21-11)17-13(27)12(26)10(31-17)5-22-32(29,30)23-16(28)8-2-1-3-9(25)4-8/h1-4,6-7,10,12-13,17,22,25-27H,5H2,(H,23,28)(H2,18,19,20)/t10-,12-,13-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | DNCWBHYPLQFCLB-CNEMSGBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)c4cccc(O)c4)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.385 | Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)c4cccc(O)c4)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)O)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)O)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
