[3H]N5-methylfolate   

GtoPdb Ligand ID: 6689

   
Compound class: Synthetic organic
Comment: Location of tritium is unknown.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 7
Rotatable bonds 10
Topological polar surface area 202.77
Molecular weight 459.19
XLogP -0.49
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(=O)nc([nH]2)N
Isomeric SMILES OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1C)c(=O)nc([nH]2)N
InChI InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)
InChI Key ZNOVTXRBGFNYRX-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel