HARIBOSS

Harnessing RIBOnucleic acid - Small molecules Structures

Compound A1ACD

Identifiers

  • Canonical SMILES: 
    CC1=CN([C@H]2C[C@@H](O)[C@@H](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
  • IUPAC name: 
    1-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]-beta-D-threo-pentofuranosyl}-5-methylpyrimidine-2,4(1H,3H)-dione
  • InChi: 
    InChI=1S/C11H19N2O13P3/c1-6-3-13(11(16)12-10(6)15)9-2-7(14)8(25-9)4-24-27(17,18)5-28(19,20)26-29(21,22)23/h3,7-9,14H,2,4-5H2,1H3,(H,17,18)(H,19,20)(H,12,15,16)(H2,21,22,23)/t7-,8-,9-/m1/s1
  • InChiKey: 
    AFUOLHFRDGMFSB-IWSPIJDZSA-N

Chemistry rules

Lipinski's RO5 Veber Pfizer's 3/75

External links

15667207 CHEMBL1162299

RNA-SM complexes

PDB code Deposition date Reference publication
9shz Aug. 28, 2025 Balch Sebastian, Franco-Echevarría Elsa, Ghanim George E., Kretsch Rachael C., Das Rhiju, Nguyen Thi Hoang Duong. . Structures of nucleotide-bound human telomerase at several steps of its telomeric DNA repeat addition cycle Nature Communications

Physicochemical filters

Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 480.01 g/mol
HBA 9
HBD 6
HBA + HBD
AlogP -1.05
TPSA 234.91
RB 8

Radar chart