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Chemical structure of Pemetrexed (sodium salt hydrate)

GC44591

Pemetrexed (sodium salt hydrate)

Also known as disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;heptahydrate

Pemetrexed (sodium salt hydrate) is a novel antifolate, the Ki values of the pentaglutamate of LY231514 are 1·3, 7·2, and 65 nM for inhibits thymidylate synthase (TS), dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT), respectively

ChemicalCAS357166-29-1MW597.5FormulaC20H19N5O62Na [7H2O]
CAS number
357166-29-1
Molecular weight
597.5
Formula
C20H19N5O62Na [7H2O]
Solubility
PBS (pH 7·2): 10 mg/ml
InChIKey
QJVSMHJWAOSBMD-MYXYZBIASA-L
Catalogue number
GC44591
Brand
GLPBIO
Computed properties PubChem CID 135564751 · TPSA 200 Ų · H-bond donors 11 · H-bond acceptors 14
TPSA
200 Ų
H-bond donors
11
H-bond acceptors
14
Rotatable bonds
7
Heavy atoms
40

SMILES C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+]

Computed descriptors from PubChem (CID 135564751), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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