Compound TPS
Identifiers
- Canonical SMILES:
Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)n1
- IUPAC name:
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]-1,3-thiazol-3-ium
- InChi:
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1
- InChiKey:
HZSAJDVWZRBGIF-UHFFFAOYSA-O
- SMARTS:
[#6]-[#6]1:[#7]:[#6]:[#6](-[#6]-[#7+]2:[#6]:[#16]:[#6](-[#6]-[#6]-[#8]-[#15](-[#8])(-[#8])=[#8]):[#6]:2-[#6]):[#6](-[#7]):[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
1131
CHEMBL1236378
TPS
DB03416
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 2hom | July 14, 2006 | Edwards Thomas E., Ferré-D'Amaré Adrian R.. 2006. 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 | 345.08 g/mol | |||
| HBA | 6 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | 0.72 | |||
| TPSA | 122.44 | |||
| RB | 6 |