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Levomefolic Acid
CAS: 31690-09-2 | C20H25N7O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31690-09-2
Molecular Formula:
C20H25N7O6
Molecular Mass:
459.46 g/mol
Names and Synonyms:
Levomefolic Acid
L-Glutamic acid, N-[4-[[[(6S)-2-amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-
Glutamic acid, N-[p-[[(2-amino-5,6,7,8-tetrahydro-4-hydroxy-5-methyl-6-pteridinyl)methyl]amino]benzoyl]-, L-(-)-
L-Glutamic acid, N-[4-[[(2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-, (S)-
L-Glutamic acid, N-[4-[[[(6S)-2-amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-
N-[4-[[[(6S)-2-Amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-L-glutamic acid
l-N5-Methyl-L-tetrahydrofolic acid
(6S)-5-Methyltetrahydrofolic acid
5-Methyl-(6S)-tetrahydrofolic acid
Levomefolic acid
LMSR
L-Methylfolate
Identifiers:
SMILES:
CN1c2c(O)nc(=N)[nH]c2NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 459.46 g/mol | CAS Common Chemistry |
| 459.46300000000025 g/mol | RDKit | |
| 459.1866315199999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Levomefolic_acid | CAS Common Chemistry |
| 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-STQMWFEESA-N | CAS Common Chemistry |
| Name | L-Methylfolate | CAS Common Chemistry |
| Levomefolic 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 |
| LogP | -0.01502999999999971 | RDKit |
| Molar Refractivity | 117.47940000000006 | RDKit |
