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Molecule
Calcium Levofolinate
CAS: 80433-71-2 · C20H23CaN7O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80433-71-2
- Molecular Formula
- C20H23CaN7O7
- Molecular Mass
- 513.52 g/mol
Identifiers
CAS Registry Number
80433-71-2
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 Key
BZPWXVJDMRBCMD-QNTKWALQSA-N
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
Names and Synonyms
- Calcium Levofolinate Synonym
- 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) Synonym
- 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)- Synonym
- 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) Synonym
- (S)-Leucovorin calcium salt (1:1) Synonym
- Calcium (6S)-folinate Synonym
- Levoleucovorin calcium Synonym
- Isovorin Synonym
- Calcium levofolinate Synonym
- 5-Formyl-(6S)-tetrahydrofolate calcium salt Synonym
- L-Folinic acid calcium salt Synonym
- CL 307782 Synonym
- Elvorine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 513.52 g/mol | CAS Common Chemistry |
| 513.5240000000002 g/mol | RDKit | |
| 513.524 g/mol | RDKit | |
| 515.54 g/mol | chempirical lib | |
| 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 |
| 220.83 Ų | RDKit | |
| 204.43 Ų | chempirical lib | |
| LogP | -0.8692299999999984 | RDKit |
| -0.8692 | RDKit | |
| Molar Refractivity | 123.37340000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 513.1284870559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 513.52 g/mol. Edit any field — others recompute live.
