THH

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Summary

Name:N-[4-({[(6S)-2-AMINO-4-HYDROXY-5-METHYL-5,6,7,8-TETRAHYDROPTERIDIN-6-YL]METHYL}AMINO)BENZOYL]-L-GLUTAMIC ACID
Synonyms:5-METHYLTETRAHYDROFOLATE
Formula:C20 H25 N7 O6
Formal charge:0
Molecular weight:459.456 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-{[4-({[(6S)-2-amino-4-hydroxy-5-methyl-5,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid
OpenEye OEToolkits1.5.0(2S)-2-[[4-[[(6S)-2-amino-4-hydroxy-5-methyl-7,8-dihydro-6H-pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(NC(=O)c1ccc(cc1)NCC2N(c3c(nc(nc3NC2)N)O)C)CCC(=O)O
SMILES_CANONICALCACTVS3.341CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
SMILESCACTVS3.341CN1[CH](CNc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)CNc3nc(N)nc(O)c13
SMILES_CANONICALOpenEye OEToolkits1.5.0CN1c2c(nc(nc2O)N)NC[C@@H]1CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
SMILESOpenEye OEToolkits1.5.0CN1c2c(nc(nc2O)N)NCC1CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI1.03InChI=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-/m0/s1
InChIKeyInChI1.03ZNOVTXRBGFNYRX-STQMWFEESA-N