HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1CGJ

Identifiers

  • Canonical SMILES: 
    NC1=Nc2n(cnc2C(=O)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)n4cc[n+](c4N)[P](O)(=O)OC[C@H]5O[C@H](C[C@@H]5O)n6cnc7C(=O)NC(=Nc67)N)O3
  • IUPAC name: 
    2-amino-1-[(R)-{[(2R,3S,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-3-[(S)-{[(2R,3S,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]-1H-imidazol-3-ium (non-preferred name)
  • InChi: 
    InChI=1S/C23H29N13O12P2/c24-21-29-17-15(19(39)31-21)27-7-33(17)13-3-9(37)11(47-13)5-45-49(41,42)35-1-2-36(23(35)26)50(43,44)46-6-12-10(38)4-14(48-12)34-8-28-16-18(34)30-22(25)32-20(16)40/h1-2,7-14,26,37-38H,3-6H2,(H8,24,25,29,30,31,32,39,40,41,42,43,44)/p+1/t9-,10-,11+,12+,13+,14+/m0/s1
  • InChiKey: 
    BXQAVRYERMHLCD-PRSXHHODSA-O

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

177693150

RNA-SM complexes

PDB code Deposition date Reference publication
9ol3 May 11, 2025 Fang Ziyuan, Acikgoz Orhan, Jia Xiwen, Essex Jahmyl, Wen Ruby, Szostak Jack W. . Impact of 2′-deoxyribo-purine substrates on nonenzymatic RNA template-directed primer extension Nucleic Acids Research
9ol3 May 11, 2025 Fang Ziyuan, Acikgoz Orhan, Jia Xiwen, Essex Jahmyl, Wen Ruby, Szostak Jack W. . Impact of 2′-deoxyribo-purine substrates on nonenzymatic RNA template-directed primer extension Nucleic Acids Research

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 742.16 g/mol
HBA 17
HBD 9
HBA + HBD
AlogP -2.98
TPSA 365.99
RB 10

Radar chart