Compound 218
Identifiers
- Canonical SMILES:
Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1
- IUPAC name:
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-hydroxyethyl)-2-methylpyridinium
- InChi:
InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1
- InChiKey:
PZWYDZMWPANLMB-UHFFFAOYSA-N
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
10803
CHEMBL1229798
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 2hop | July 14, 2006 | Edwards Thomas E., Ferré-D'Amaré Adrian R.. . Crystal Structures of the Thi-Box Riboswitch Bound to Thiamine Pyrophosphate Analogs Reveal Adaptive RNA-Small Molecule Recognition Structure |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 259.16 g/mol | |||
| HBA | 4 | |||
| HBD | 2 | |||
| HBA + HBD | ||||
| AlogP | 0.55 | |||
| TPSA | 75.91 | |||
| RB | 4 |