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Molecule
Raltitrexed
CAS: 112887-68-0 · C21H22N4O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112887-68-0
- Molecular Formula
- C21H22N4O6S
- Molecular Mass
- 458.50 g/mol
Identifiers
CAS Registry Number
112887-68-0
SMILES
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2n1
InChI Key
IVTVGDXNLFLDRM-HNNXBMFYSA-N
InChI
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
Names and Synonyms
- Raltitrexed Common Name
- L-Glutamic acid, N-[[5-[[(3,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]- Synonym
- L-Glutamic acid, N-[[5-[[(1,4-dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]- Synonym
- N-[[5-[[(3,4-Dihydro-2-methyl-4-oxo-6-quinazolinyl)methyl]methylamino]-2-thienyl]carbonyl]-L-glutamic acid Synonym
- ICI-D 1694 Synonym
- D 1694 Synonym
- ZD 1694 Synonym
- Tomudex Synonym
- Raltitrexed Synonym
- TDX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.50 g/mol | CAS Common Chemistry |
| 458.4960000000002 g/mol | RDKit | |
| 458.496 g/mol | RDKit | |
| 458.489 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N=C(NC2=CC=C(C=C12)CN(C=3SC(=CC3)C(=O)NC(C(=O)O)CCC(=O)O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IVTVGDXNLFLDRM-HNNXBMFYSA-N | CAS Common Chemistry |
| Melting Point | 180-184 °C | CAS Common Chemistry |
| Name | Raltitrexed | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 152.95 Ų | RDKit |
| LogP | 2.38952 | RDKit |
| 2.3895 | RDKit | |
| Molar Refractivity | 118.12560000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 458.1260054239999 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.
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MW = 458.50 g/mol. Edit any field — others recompute live.
