inosine   

GtoPdb Ligand ID: 4554

2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 2
Topological polar surface area 133.49
Molecular weight 268.08
XLogP -0.07
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES OCC1OC(C(C1O)O)n1cnc2c1[nH]cnc2=O
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]cnc2=O
InChI InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
InChI Key UGQMRVRMYYASKQ-KQYNXXCUSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
Database Links
CAS Registry No. 58-63-9 (source: Scifinder)
ChEBI CHEBI:17596
ChEMBL Ligand CHEMBL1556
DrugCentral Ligand 3301
GtoPdb PubChem SID 178101275
PubChem CID 6021
RCSB PDB Ligand NOS
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Wikipedia Inosine