N5-methylfolate   

GtoPdb Ligand ID: 4684

Synonyms: 5-methyl-tetrahydrofolate | 5-methyl-THF | 5-methyltetrahydrofolate
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)CC[C@H](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)/t12?,13-/m1/s1
InChI Key ZNOVTXRBGFNYRX-ZGTCLIOFSA-N
Classification
Compound class Metabolite or derivative
IUPAC Name
(2R)-2-[(4-{[(2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid
Synonyms
5-methyl-tetrahydrofolate | 5-methyl-THF | 5-methyltetrahydrofolate
Database Links
GtoPdb PubChem SID 178101398
PubChem CID 439234
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