SLU
Summary
| Name: | 5'-O-[N-(DEHYDROLUCIFERYL)-SULFAMOYL] ADENOSINE |
| Formula: | C21 H18 N8 O8 S3 |
| Formal charge: | 0 |
| Formula weight: | 606.611 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 5'-O-({[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4-yl]carbonyl}sulfamoyl)adenosine |
| OpenEye OEToolkits | 1.5.0 | [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl N-[[2-(6-hydroxy-1,3-benzothiazol-2-yl)-1,3-thiazol-4-yl]carbonyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=S(=O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)NC(=O)c4nc(sc4)c5nc6ccc(O)cc6s5 |
| SMILES_CANONICAL | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)[C@@H](O)[C@H]3O |
| SMILES | CACTVS | 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[S](=O)(=O)NC(=O)c4csc(n4)c5sc6cc(O)ccc6n5)[CH](O)[CH]3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1O)sc(n2)c3nc(cs3)C(=O)NS(=O)(=O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc2c(cc1O)sc(n2)c3nc(cs3)C(=O)NS(=O)(=O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H18N8O8S3/c22-16-13-17(24-6-23-16)29(7-25-13)21-15(32)14(31)11(37-21)4-36-40(34,35)28-18(33)10-5-38-19(27-10)20-26-9-2-1-8(30)3-12(9)39-20/h1-3,5-7,11,14-15,21,30-32H,4H2,(H,28,33)(H2,22,23,24)/t11-,14-,15-,21-/m1/s1 |
| InChIKey | InChI | 1.03 | LJLYTUYNVSHXQB-SOONXTGKSA-N |
