Compound LXR
Identifiers
- Canonical SMILES:
Nc1nccn1[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34
- IUPAC name:
5'-O-[(S)-(2-amino-1H-imidazol-1-yl)(hydroxy)phosphoryl]adenosine
- InChi:
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:
VRUNWCWGNRYOCC-WOUKDFQISA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
166642325
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 7u8b | March 8, 2022 |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 412.10 g/mol | |||
| HBA | 13 | |||
| HBD | 5 | |||
| HBA + HBD | ||||
| AlogP | -1.53 | |||
| TPSA | 209.68 | |||
| RB | 5 |