N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid 1,5-Diethyl Ester 4-Methylbenzenesulfonate

CAS: 165049-28-5

Ref. TR-A605005

Product Information

• Name: N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid 1,5-Diethyl Ester 4-Methylbenzenesulfonate
• Synonyms: Diethyl (2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate,4-methylbenzenesulfonic acid, L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, 1,5-diethyl ester, 4-methylbenzenesulfonate (1:1) (ACI), L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, diethyl ester, mono(4-methylbenzenesulfonate) (9CI), (S)-Diethyl 2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate 4-methylbenzenesulfonate
• Brand: TRC
• Description: Applications N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid 1,5-Diethyl Ester 4-Methylbenzenesulfonate is used in the preparation of Pemetrexed (A604980) Sodium. Pemetrexed, is used in the treatment of malignant pleural mesothelioma (MPM).References Pasello, G. et al.: Anticanc. Res., 32, 5393 (2012)

Chemical properties

• Molecular weight: 655.72
• Formula: C₂₄H₂₉N₅O₆·C₇H₈O₃S
• Color/Form: Neat
• InChI: InChI=1S/C24H29N5O6.C7H8O3S/c1-3-34-18(30)12-11-17(23(33)35-4-2)27-21(31)15-8-5-14(6-9-15)7-10-16-13-26-20-19(16)22(32)29-24(25)28-20;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,8-9,13,17H,3-4,7,10-12H2,1-2H3,(H,27,31)(H4,25,26,28,29,32);2-5H,1H3,(H,8,9,10)/t17-;/m0./s1
• InChI key: InChIKey=UANBXQTVHOIGGQ-UHFFFAOYSA-N
• SMILES: CCOC(=O)CCC(NC(=O)c1ccc(CCc2c[nH]c3[nH]c(N)nc(=O)c23)cc1)C(=O)OCC.Cc1ccc(S(=O)(=O)O)cc1