2'-deoxyadenosine   Click here for help

GtoPdb Ligand ID: 5109

PDB Ligand
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 119.31
Molecular weight 251.1
XLogP -0.82
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(CC1O)n1cnc2c1ncnc2N
Isomeric SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1ncnc2N
InChI InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1
InChI Key OLXZPDWKRNYJJZ-RRKCRQDMSA-N
Classification Click here for help
Compound class Metabolite or derivative
IUPAC Name Click here for help
(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Database Links Click here for help
CAS Registry No. 958-09-8
ChEBI CHEBI:17256
ChEMBL Ligand CHEMBL449329
GtoPdb PubChem SID 178101802
PubChem CID 13730
RCSB PDB Ligand 3D1
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Search UniChem for chemical match using the InChIKey OLXZPDWKRNYJJZ-RRKCRQDMSA-N
Search UniChem for chemicals with the same backbone OLXZPDWKRNYJJZ
Wikipedia Deoxyadenosine