HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound H4B

Identifiers

  • Canonical SMILES: 
    C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N
  • IUPAC name: 
    (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one
  • InChi: 
    InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
  • InChiKey: 
    FNKQXYHWGSIFBK-RPDRRWSUSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

44257 CHEMBL1201774 DB00360

RNA-SM complexes

PDB code Deposition date Reference publication
4lvx July 26, 2013 Trausch Jeremiah J., Batey Robert T.. . A Disconnect between High-Affinity Binding and Efficient Regulation by Antifolates and Purines in the Tetrahydrofolate Riboswitch Chemistry & Biology
4lvx July 26, 2013 Trausch Jeremiah J., Batey Robert T.. . A Disconnect between High-Affinity Binding and Efficient Regulation by Antifolates and Purines in the Tetrahydrofolate Riboswitch Chemistry & Biology
7wif Jan. 3, 2022 Xu Lilei, Xiao Yu, Zhang Jie, Fang Xianyang. . Structural insights into translation regulation by the THF-II riboswitch Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 241.12 g/mol
HBA 7
HBD 6
HBA + HBD
AlogP -1.70
TPSA 136.29
RB 2

Radar chart