zebularine   Click here for help

GtoPdb Ligand ID: 4729

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 2
Topological polar surface area 104.81
Molecular weight 228.07
XLogP -0.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OCC1OC(C(C1O)O)n1cccnc1=O
Isomeric SMILES OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cccnc1=O
InChI InChI=1S/C9H12N2O5/c12-4-5-6(13)7(14)8(16-5)11-3-1-2-10-9(11)15/h1-3,5-8,12-14H,4H2/t5-,6-,7-,8-/m1/s1
InChI Key RPQZTTQVRYEKCR-WCTZXXKLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one
Database Links Click here for help
CAS Registry No. 3690-10-6 (source: Scifinder)
ChEMBL Ligand CHEMBL504567
GtoPdb PubChem SID 178101440
PubChem CID 100016
RCSB PDB Ligand ZE8
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Wikipedia Zebularine

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Tocris
Zebularine
Cat. No. 2293