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Calcium Levofolinate
CAS: 80433-71-2 | C20H23CaN7O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80433-71-2
Molecular Formula:
C20H23CaN7O7
Molecular Mass:
513.52 g/mol
Names and Synonyms:
Calcium Levofolinate
L-Glutamic acid, N-[4-[[[(6S)-2-amino-5-formyl-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-, calcium salt (1:1)
L-Glutamic acid, N-[4-[[(2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-, calcium salt (1:1), (S)-
L-Glutamic acid, N-[4-[[[(6S)-2-amino-5-formyl-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-, calcium salt (1:1)
(S)-Leucovorin calcium salt (1:1)
Calcium (6S)-folinate
Levoleucovorin calcium
Isovorin
Calcium levofolinate
5-Formyl-(6S)-tetrahydrofolate calcium salt
L-Folinic acid calcium salt
CL 307782
Elvorine
Identifiers:
SMILES:
N=c1nc(O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O.[Ca]
InChI:
InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/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 | 513.52 g/mol | CAS Common Chemistry |
| 513.5240000000002 g/mol | RDKit | |
| 513.1284870559999 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=CN1C=2C(=O)N=C(N)NC2NCC1CNC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/t12-,13-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BZPWXVJDMRBCMD-QNTKWALQSA-N | CAS Common Chemistry |
| Name | Calcium levofolinate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 220.82999999999996 Ų | RDKit |
| LogP | -0.8692299999999984 | RDKit |
| Molar Refractivity | 123.37340000000006 | RDKit |
