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5-Methyltetrahydrofolic acid

CAT: 0127-BUP14851-01Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
134-35-0
Synonyms
5-Methyl THF
Purity
≥98%
Smiles
CN1c2c ([nH]c (N) nc2=O) NCC1CNc1ccc (C (=O) N[C@@H] (CCC (=O) O) C (=O) O) cc1

Chemical Information

5-Methyltetrahydrofolic acid

5-methyltetrahydrofolic acid is a methylated derivate of tetrahydrofolate. It is generated by methylenetetrahydrofolate reductase from 5,10-methylenetetrahydrofolate and used to recycle homocysteine back to methionine by 5-methyltetrahydrofolate-homocysteine methyltransferases (also called methionine synthases).

CAS Number134-35-0
PubChem CID135415868
IUPAC Name(2S)-2-[[4-[(2-amino-5-methyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H25N7O6
Molecular Weight459.5
XLogP-0.5
Topological Polar Surface Area198
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity865
SMILES
CN1C(CNC2=C1C(=O)NC(=N2)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
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-/m0/s1
InChIKey
ZNOVTXRBGFNYRX-ABLWVSNPSA-N
Chemical Structure
2D Structure
2D structure of 5-Methyltetrahydrofolic acid
CAS: 134-35-0
CID: 135415868
Formula: C20H25N7O6
MW: 459.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight459.5
XLogP3-0.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass459.18663154
Monoisotopic Mass459.18663154
Topological Polar Surface Area198 Ų
Heavy Atom Count33
Formal Charge0
Complexity865
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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