Compound 7PD
Identifiers
- Canonical SMILES:
NC1=NC2=C(N=CC(=O)N2)C(=O)N1
- IUPAC name:
2-aminopteridine-4,7(3H,8H)-dione
- InChi:
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
- InChiKey:
GLKCOBIIZKYKFN-UHFFFAOYSA-N
- SMARTS:
[#7]-[#6]1:[#7]:[#6]2:[#6](:[#7]:[#6]:[#6](=[#8]):[#7]:2):[#6](=[#8]):[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
5280638
CHEMBL464251
7PD
RNA-SM complexes
| PDB code | Deposition date | Reference publication |
|---|---|---|
| 9v4v | May 24, 2025 | Li Hongcheng, Shen Xin, Xu Xiaochen, Tai Xiaoqing, He Mengqi, Zhang Jinzhu, Ren Aiming. 2025. Ligand specificity and adaptability revealed by the first Guanine-II riboswitch tertiary structure Nucleic Acids Research |
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 179.04 g/mol | |||
| HBA | 5 | |||
| HBD | 3 | |||
| HBA + HBD | ||||
| AlogP | -1.41 | |||
| TPSA | 117.52 | |||
| RB | 0 |