Pemetrexed diethyl ester tosylate

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

Structure Search

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

Molecular Formula	C7H8O3S
Molecular Weight	172.202
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C24H29N5O6
Molecular Weight	483.517
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 17:20:48 GMT 2025` Edited by `admin` on `Wed Apr 02 17:20:48 GMT 2025`
Record UNII	AC5W4UN7ET
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(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

Preferred Name

English

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

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

EPA CompTox

DTXSID80704872

Created by admin on Wed Apr 02 17:20:48 GMT 2025 , Edited by admin on Wed Apr 02 17:20:48 GMT 2025

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CAS

165049-28-5

Created by admin on Wed Apr 02 17:20:48 GMT 2025 , Edited by admin on Wed Apr 02 17:20:48 GMT 2025

PRIMARY

PUBCHEM

135546309

Created by admin on Wed Apr 02 17:20:48 GMT 2025 , Edited by admin on Wed Apr 02 17:20:48 GMT 2025

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FDA UNII

AC5W4UN7ET

Created by admin on Wed Apr 02 17:20:48 GMT 2025 , Edited by admin on Wed Apr 02 17:20:48 GMT 2025

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Related Record Type Details


					JXT4RDT5JY

Pemetrexed diethyl ester

PARENT -> SALT/SOLVATE

Amount: