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Details

Stereochemistry ABSOLUTE
Molecular Formula C24H29N5O6.C7H8O3S
Molecular Weight 655.719
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Pemetrexed diethyl ester tosylate

SMILES

CC1=CC=C(C=C1)S(O)(=O)=O.CCOC(=O)CC[C@H](NC(=O)C2=CC=C(CCC3=CNC4=C3C(=O)N=C(N)N4)C=C2)C(=O)OCC

InChI

InChIKey=UANBXQTVHOIGGQ-LMOVPXPDSA-N
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

HIDE SMILES / InChI

Approval Year

Name Type Language
Pemetrexed diethyl ester tosylate
Common Name English
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
Systematic Name English
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)
Systematic Name English
(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
Systematic Name English
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)
Systematic Name English
Code System Code Type Description
CAS
165049-28-5
Created by admin on Sat Dec 16 19:48:58 GMT 2023 , Edited by admin on Sat Dec 16 19:48:58 GMT 2023
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PUBCHEM
135546309
Created by admin on Sat Dec 16 19:48:58 GMT 2023 , Edited by admin on Sat Dec 16 19:48:58 GMT 2023
PRIMARY
FDA UNII
AC5W4UN7ET
Created by admin on Sat Dec 16 19:48:58 GMT 2023 , Edited by admin on Sat Dec 16 19:48:58 GMT 2023
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