JSA
Summary
| Name: | 5'-O-{[(1R)-1-hydroxydodecyl]sulfamoyl}adenosine |
| Formula: | C22 H38 N6 O7 S |
| Formal charge: | 0 |
| Formula weight: | 530.638 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-{[(1R)-1-hydroxydodecyl]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}-[(1~{R})-1-oxidanyldodecyl]sulfamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c23n(C1OC(COS(NC(CCCCCCCCCCC)O)(=O)=O)C(C1O)O)cnc2c(ncn3)N |
| InChI | InChI | 1.03 | InChI=1S/C22H38N6O7S/c1-2-3-4-5-6-7-8-9-10-11-16(29)27-36(32,33)34-12-15-18(30)19(31)22(35-15)28-14-26-17-20(23)24-13-25-21(17)28/h13-16,18-19,22,27,29-31H,2-12H2,1H3,(H2,23,24,25)/t15-,16-,18-,19-,22-/m1/s1 |
| InChIKey | InChI | 1.03 | MDBNEGOGGFLHNH-FBLYDNEXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCCCCCCCC[C@@H](O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23 |
| SMILES | CACTVS | 3.385 | CCCCCCCCCCC[CH](O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCC[C@H](NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCCCCCCCCCCC(NS(=O)(=O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)O |
