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Molecule
5-Methyltetrahydrofolic Acid
CAS: 134-35-0 · C20H25N7O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 134-35-0
- Molecular Formula
- C20H25N7O6
- Molecular Mass
- 459.46 g/mol
Identifiers
CAS Registry Number
134-35-0
SMILES
CN1c2c(O)nc(=N)[nH]c2NCC1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI Key
ZNOVTXRBGFNYRX-ABLWVSNPSA-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-/m0/s1
Names and Synonyms
- 5-Methyltetrahydrofolic Acid Synonym
- L-Glutamic acid, N-[4-[[(2-amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- Synonym
- Glutamic acid, N-[p-[[(2-amino-5,6,7,8-tetrahydro-4-hydroxy-5-methyl-6-pteridinyl)methyl]amino]benzoyl]-, L- Synonym
- L-Glutamic acid, N-[4-[[(2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- Synonym
- Glutamic acid, N-[p-[[(2-amino-5,6,7,8-tetrahydro-4-hydroxy-5-methyl-6-pteridinyl)methyl]amino]benzoyl]- Synonym
- N-[4-[[(2-Amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid Synonym
- N5-Methyltetrahydrofolic acid Synonym
- Prefolic A Synonym
- 5-Methyltetrahydrofolic acid Synonym
- N5-Methyltetrahydrofolate Synonym
- 5-Methyl-5,6,7,8-tetrahydrofolic acid Synonym
- N-Methyltetrahydrofolate Synonym
- 5-Methyltetrahydropteroylglutamic acid Synonym
- N-Methyltetrahydrofolic acid Synonym
- N5-Methyltetrahydropteroylglutamate Synonym
- 5-Methyl-5,6,7,8-tetrahydropteroyl-L-glutamic acid Synonym
- 5-Methyltetrahydropteroyl monoglutamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.46 g/mol | CAS Common Chemistry |
| 459.46300000000025 g/mol | RDKit | |
| 459.463 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC=2NCC(N(C12)C)CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNOVTXRBGFNYRX-ABLWVSNPSA-N | CAS Common Chemistry |
| Name | 5-Methyltetrahydrofolic acid | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 203.75999999999996 Ų | RDKit |
| 203.76 Ų | RDKit | |
| 187.36 Ų | chempirical lib | |
| LogP | -0.01502999999999971 | RDKit |
| -0.015 | RDKit | |
| Molar Refractivity | 117.47940000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 459.1866315199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 459.46 g/mol. Edit any field — others recompute live.
