3-deazaadenosine   Click here for help

GtoPdb Ligand ID: 5115

Synonyms: 3-deaza-adenosine
PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 126.65
Molecular weight 266.1
XLogP -1.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1ccnc2N
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ccnc2N
InChI InChI=1S/C11H14N4O4/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9-,11-/m1/s1
InChI Key DBZQFUNLCALWDY-PNHWDRBUSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3R,4S,5R)-2-{4-amino-1H-imidazo[4,5-c]pyridin-1-yl}-5-(hydroxymethyl)oxolane-3,4-diol
Synonyms Click here for help
3-deaza-adenosine
Database Links Click here for help
CAS Registry No. 6736-58-9
ChEMBL Ligand CHEMBL202701
GtoPdb PubChem SID 178101808
PubChem CID 23190
RCSB PDB Ligand AD3
Search Google for chemical match using the InChIKey DBZQFUNLCALWDY-PNHWDRBUSA-N
Search Google for chemicals with the same backbone DBZQFUNLCALWDY
Search UniChem for chemical match using the InChIKey DBZQFUNLCALWDY-PNHWDRBUSA-N
Search UniChem for chemicals with the same backbone DBZQFUNLCALWDY