[3H]folic acid   

GtoPdb Ligand ID: 4562

Synonyms: [3H]-folic acid
   
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 10
Topological polar surface area 213.28
Molecular weight 441.14
XLogP -1.88
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChI Key OVBPIULPVIDEAO-LBPRGKRZSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
Synonyms
[3H]-folic acid
Database Links
ChEMBL Ligand CHEMBL1622
DrugCentral Ligand 1231
GtoPdb PubChem SID 178101283
PubChem CID 6037
RCSB PDB Ligand FOL
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