QXP
Summary
| Name: | 5'-{[(benzenecarbonyl)sulfamoyl]amino}-5'-deoxyadenosine |
| Formula: | C17 H20 N8 O6 S |
| Formal charge: | 0 |
| Formula weight: | 464.456 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-{[(2-aminobenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine |
| 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]-2-azanyl-benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C4(C(CNS(NC(c1c(cccc1)N)=O)(=O)=O)OC(n3cnc2c(ncnc23)N)C4O)O |
| InChI | InChI | 1.03 | InChI=1S/C17H20N8O6S/c18-9-4-2-1-3-8(9)16(28)24-32(29,30)23-5-10-12(26)13(27)17(31-10)25-7-22-11-14(19)20-6-21-15(11)25/h1-4,6-7,10,12-13,17,23,26-27H,5,18H2,(H,24,28)(H2,19,20,21)/t10-,12-,13-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | VRCFLQCMFIZPPZ-CNEMSGBDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1ccccc1C(=O)N[S](=O)(=O)NC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | Nc1ccccc1C(=O)N[S](=O)(=O)NC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O)N |
