LXR
Summary
| Name: | 5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine |
| Formula: | C13 H17 N8 O6 P |
| Formal charge: | 0 |
| Formula weight: | 412.298 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine |
| OpenEye OEToolkits | 2.0.7 | [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-(2-azanylimidazol-1-yl)phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Nc1nccn1P(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O |
| InChI | InChI | 1.03 | InChI=1S/C13H17N8O6P/c14-10-7-11(18-4-17-10)20(5-19-7)12-9(23)8(22)6(27-12)3-26-28(24,25)21-2-1-16-13(21)15/h1-2,4-6,8-9,12,22-23H,3H2,(H2,15,16)(H,24,25)(H2,14,17,18)/t6-,8-,9-,12-/m1/s1 |
| InChIKey | InChI | 1.03 | VRUNWCWGNRYOCC-WOUKDFQISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nccn1[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34 |
| SMILES | CACTVS | 3.385 | Nc1nccn1[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cn(c(n1)N)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cn(c(n1)N)P(=O)(O)OCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O |
