5-Cl-5-deoxy-(±)-ENBA   Click here for help

GtoPdb Ligand ID: 6560

Compound class: Synthetic organic
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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 4
Topological polar surface area 105.32
Molecular weight 379.14
XLogP 1.81
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES ClCC1OC(C(C1O)O)n1cnc2c1ncnc2NC1CC2CC1CC2
Isomeric SMILES ClCC1OC(C(C1O)O)n1cnc2c1ncnc2NC1CC2CC1CC2
InChI InChI=1S/C17H22ClN5O3/c18-5-11-13(24)14(25)17(26-11)23-7-21-12-15(19-6-20-16(12)23)22-10-4-8-1-2-9(10)3-8/h6-11,13-14,17,24-25H,1-5H2,(H,19,20,22)
InChI Key PVJGDYDNVNCGBT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[6-({bicyclo[2.2.1]heptan-2-yl}amino)-9H-purin-9-yl]-5-(chloromethyl)oxolane-3,4-diol
Database Links Click here for help
GtoPdb PubChem SID 178103174
PubChem CID 15599147
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