2'-deoxyinosine   

GtoPdb Ligand ID: 5110

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 113.26
Molecular weight 252.09
XLogP 0.53
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(CC1O)n1cnc2c1[nH]cnc2=O
Isomeric SMILES OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1[nH]cnc2=O
InChI InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
InChI Key VGONTNSXDCQUGY-RRKCRQDMSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
Database Links
CAS Registry No. 890-38-0
ChEBI CHEBI:28997
ChEMBL Ligand CHEMBL1229971
DrugBank Ligand DB02380
GtoPdb PubChem SID 178101803
PubChem CID 65058
RCSB PDB Ligand 2ND
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