Compound BTB
Identifiers
- Canonical SMILES:
OCCN(CCO)C(CO)(CO)CO
- IUPAC name:
2-[bis(2-hydroxyethyl)amino]-2-(hydroxymethyl)propane-1,3-diol
- InChi:
InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2
- InChiKey:
OWMVSZAMULFTJU-UHFFFAOYSA-N
- SMARTS:
[#8]-[#6]-[#6]-[#7](-[#6]-[#6]-[#8])-[#6](-[#6]-[#8])(-[#6]-[#8])-[#6]-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
81462
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 2hvr | July 30, 2006 | Nandakumar Jayakrishnan, Shuman Stewart, Lima Christopher D.. . RNA Ligase Structures Reveal the Basis for RNA Specificity and Conformational Changes that Drive Ligation Forward Cell |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 209.13 g/mol | |||
| HBA | 6 | |||
| HBD | 5 | |||
| HBA + HBD | ||||
| AlogP | -3.01 | |||
| TPSA | 104.39 | |||
| RB | 8 |