4DW
Summary
| Name: | N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid |
| Synonyms: | pemetrexed |
| Formula: | C20 H19 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 425.395 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E,4S)-4-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}amino)pent-2-enedioic acid |
| OpenEye OEToolkits | 1.9.2 | (E,4S)-4-[[4-[2-(2-azanyl-4-oxidanylidene-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]pent-2-enedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1(ccc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)CCc2c3c(nc2)NC(=NC3=O)N |
| InChI | InChI | 1.03 | InChI=1S/C20H19N5O6/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/h1-2,4-5,7-9,13H,3,6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/b8-7+/t13-/m0/s1 |
| InChIKey | InChI | 1.03 | OOPGILDDKAKTLT-GWJCSSMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](/C=C/C(O)=O)C(O)=O)c[nH]c2N1 |
| SMILES | CACTVS | 3.385 | NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[CH](C=CC(O)=O)C(O)=O)c[nH]c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H](/C=C/C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(C=CC(=O)O)C(=O)O |
