HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound NPR

Identifiers

  • Canonical SMILES: 
    NC1=NC(=O)C2=C(NCC(=N2)[C@H](O)[C@@H](O)CO)N1
  • IUPAC name: 
    2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-7,8-dihydropteridin-4(1H)-one
  • InChi: 
    InChI=1S/C9H13N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h4,6,15-17H,1-2H2,(H4,10,11,13,14,18)/t4-,6-/m0/s1
  • InChiKey: 
    YQIFAMYNGGOTFB-NJGYIYPDSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

45479435 DB04425

RNA-SM complexes

PDB code Deposition date Reference publication
7wii Jan. 3, 2022 Xu Lilei, Xiao Yu, Zhang Jie, Fang Xianyang. . Structural insights into translation regulation by the THF-II riboswitch Nucleic Acids Research
8xzm Jan. 21, 2024 Li Chunyan, Xu Xiaochen, Geng Zhi, Zheng Luqian, Song Qianqian, Shen Xin, Wu Jingjing, zhao Jin, Li Hongcheng, He Mengqi, Tai Xiaoqing, Zhang Long, Ma Jinbiao, Dong Yuhui, Ren Aiming. . Structure-based characterization and compound identification of the wild-type THF class-II riboswitch Nucleic Acids Research
9v4u May 24, 2025 Li Hongcheng, Shen Xin, Xu Xiaochen, Tai Xiaoqing, He Mengqi, Zhang Jinzhu, Ren Aiming. . 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 255.23 g/mol
HBA not available
HBD not available
HBA + HBD
AlogP not available
TPSA not available
RB not available

Radar chart