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Molecule
Tetrahydrofolic Acid
CAS: 135-16-0 · C19H23N7O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 135-16-0
- Molecular Formula
- C19H23N7O6
- Molecular Mass
- 445.44 g/mol
Identifiers
CAS Registry Number
135-16-0
SMILES
N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
InChI Key
MSTNYGQPCMXVAQ-KIYNQFGBSA-N
InChI
InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1
Names and Synonyms
- Tetrahydrofolic Acid Synonym
- L-Glutamic acid, N-[4-[[(2-amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- Synonym
- L-Glutamic acid, N-[4-[[(2-amino-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]- Synonym
- Glutamic acid, N-[p-[[(2-amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-, L- Synonym
- N-[4-[[(2-Amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic acid Synonym
- Tetrahydrofolic acid Synonym
- THFA Synonym
- 5,6,7,8-Tetrahydrofolic acid Synonym
- Tetrahydropteroylglutamic acid Synonym
- (-)-L-5,6,7,8-Tetrahydrofolic acid Synonym
- L-5,6,7,8-Tetrahydrofolic acid Synonym
- (2S)-2-(4-(((2-Imino-4-oxo-1,2,3,4,5,6,7,8-octahydropteridin-6-yl)methyl)amino)benzamido)pentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.44 g/mol | CAS Common Chemistry |
| 445.43600000000015 g/mol | RDKit | |
| 445.436 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrahydrofolic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(N)NC=2NCC(NC12)CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11?,12-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MSTNYGQPCMXVAQ-KIYNQFGBSA-N | CAS Common Chemistry |
| Name | Tetrahydrofolic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 212.54999999999995 Ų | RDKit |
| 212.55 Ų | RDKit | |
| 196.38 Ų | chempirical lib | |
| LogP | -0.03933000000000053 | RDKit |
| -0.0393 | RDKit | |
| Molar Refractivity | 112.69910000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 445.17098145599994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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 = 445.44 g/mol. Edit any field — others recompute live.
