Back to Search
Molecule
Sodium Methotrexate
CAS: 7413-34-5 · C20H22N8Na2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7413-34-5
- Molecular Formula
- C20H22N8Na2O5
- Molecular Mass
- 500.43 g/mol
Identifiers
CAS Registry Number
7413-34-5
SMILES
CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.[Na].[Na]
InChI Key
HQRCOVOSZPGUCA-GXKRWWSZSA-N
InChI
InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/t13-;;/m0../s1
Names and Synonyms
- Sodium Methotrexate Synonym
- L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, sodium salt (1:2) Synonym
- Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, disodium salt, L-(+)- Synonym
- L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, disodium salt Synonym
- Sodium methotrexate Synonym
- Amethopterin sodium Synonym
- Methotrexate disodium salt Synonym
- Metotrexato Lederle Synonym
- Methotrexate Lederle Synonym
- Metoart Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.43 g/mol | CAS Common Chemistry |
| 500.42700000000025 g/mol | RDKit | |
| 500.427 g/mol | RDKit | |
| 502.443 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC=2N=C3C(=NC2)N=C(N=C3N)N)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N8O5.2Na/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);;/t13-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HQRCOVOSZPGUCA-GXKRWWSZSA-N | CAS Common Chemistry |
| Name | Sodium methotrexate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 211.26999999999995 Ų | RDKit |
| 211.27 Ų | RDKit | |
| 193.81 Ų | chempirical lib | |
| LogP | -0.6628299999999985 | RDKit |
| -0.6628 | RDKit | |
| Molar Refractivity | 127.76760000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 500.15085436399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 500.43 g/mol. Edit any field — others recompute live.
