Compound THF
Identifiers
- Canonical SMILES:
NC1=NC(=O)C2=C(N1)N=C[C@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2CO
- IUPAC name:
N-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-1,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid - InChi:
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1
- InChiKey:
IIEPLRAFVCMHQF-STQMWFEESA-N
- SMARTS:
[#7]-[#6]1:[#7]:[#6](=[#8]):[#6]2:[#6](:[#7]:1)-[#7]=[#6]-[#6@H](-[#6]-[#7]-[#6]1:[#6]:[#6]:[#6](:[#6]:[#6]:1)-[#6](=[#8])-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=[#8])-[#6](-[#8])=[#8])-[#7]-2-[#6]-[#8]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
6323516
THF
DB02800
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 3sux | July 11, 2011 | Huang Lili, Ishibe-Murakami Satoko, Patel Dinshaw J., Serganov Alexander. 2011. Long-range pseudoknot interactions dictate the regulatory response in the tetrahydrofolate riboswitch Proceedings of the National Academy of Sciences |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 473.17 g/mol | |||
| HBA | 10 | |||
| HBD | 7 | |||
| HBA + HBD | ||||
| AlogP | -0.65 | |||
| TPSA | 223.33 | |||
| RB | 10 |