[3H]HEMADO   Click here for help

GtoPdb Ligand ID: 5736

 Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
Comment: Note that the structure shown here does not specify the position of the tritiated hydrogen atom.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 5
Topological polar surface area 125.55
Molecular weight 361.18
XLogP 1.83
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCCCC#Cc1nc(NC)c2c(n1)n(cn2)C1OC(C(C1O)O)CO
Isomeric SMILES CCCCC#Cc1nc(NC)c2c(n1)n(cn2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
InChI InChI=1S/C17H23N5O4/c1-3-4-5-6-7-11-20-15(18-2)12-16(21-11)22(9-19-12)17-14(25)13(24)10(8-23)26-17/h9-10,13-14,17,23-25H,3-5,8H2,1-2H3,(H,18,20,21)/t10-,13-,14-,17-/m1/s1
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel