tetrahydrofolic acid   Click here for help

GtoPdb Ligand ID: 4675

Synonyms: tetrahydrofolate
Compound class: Metabolite
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 12
Hydrogen bond donors 8
Rotatable bonds 10
Topological polar surface area 211.56
Molecular weight 445.17
XLogP -0.75
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1)c(=O)nc([nH]2)N
Isomeric SMILES OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCC1CNc2c(N1)c(=O)nc([nH]2)N
InChI InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1
InChI Key MSTNYGQPCMXVAQ-KIYNQFGBSA-N