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Molecule
Pemetrexed
CAS: 137281-23-3 · C20H21N5O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137281-23-3
- Molecular Formula
- C20H21N5O6
- Molecular Mass
- 427.42 g/mol
Identifiers
CAS Registry Number
137281-23-3
SMILES
N=c1nc(O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1
InChI Key
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N
InChI
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
Names and Synonyms
- Pemetrexed Synonym
- L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]- Synonym
- L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]- Synonym
- 1H-Pyrrolo[2,3-d]pyrimidine, L-glutamic acid deriv. Synonym
- N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid Synonym
- Pemetrexed Synonym
- NSC 698037 Synonym
- N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid Synonym
- (S)-2-(4-(2-(2-Amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.42 g/mol | CAS Common Chemistry |
| 427.4170000000001 g/mol | RDKit | |
| 427.417 g/mol | RDKit | |
| Canonical SMILES | O=C1N=C(N)NC=2NC=C(C12)CCC3=CC=C(C=C3)C(=O)NC(C(=O)O)CCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WBXPDJSOTKVWSJ-ZDUSSCGKSA-N | CAS Common Chemistry |
| Name | Pemetrexed | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 192.24999999999997 Ų | RDKit |
| 192.25 Ų | RDKit | |
| LogP | 0.9090699999999989 | RDKit |
| 0.9091 | RDKit | |
| Molar Refractivity | 107.57370000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 427.149183392 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 427.42 g/mol. Edit any field — others recompute live.
