CAS No.357166-30-4,N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt hydrate Suppliers

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Basic Information

Molecular Structure:
CAS No.:	357166-30-4
Name:	N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt hydrate

Formula:	C₂₀H₂₁N₅O₆.5/2H₂O.2Na
Molecular Weight:	1032.82000
Synonyms:	Pemetrexed disodium 2.5 hydrate; Pemetrexed disodium hemipenta hydrate; N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt hydrate; Pemetrexeddisodiumhydrate; V2356;
EINECS:	814-356-7
PSA:	439.99000
LogP:	-2.38330

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Specification

The systematic name of Pemetrexed disodium hydrate is tetrasodium (2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate pentahydrate. With the CAS registry number 357166-30-4, it is also named as N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt hydrate. In addition, its molecular formula is 2(C₂₀H₁₉N₅Na₂O₆)^.5(H₂O) and its molecular weight is 1032.84.

People can use the following data to convert to the molecule structure.
(1)SMILES: c1cc(ccc1CCc2c[nH]c3c2c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].c1cc(ccc1CCc2c[nH]c3c2c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
(2)InChI: InChI=1/2C20H21N5O6.4Na.5H2O/c2*21-20-24-16-15(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;;;;;;;;;/h2*1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;;;5*1H2/q;;4*+1;;;;;/p-4/t2*13-;;;;;;;;;/m00........./s1
(3)InChIKey: ZCTCZKWJFTYNMZ-RDJZXEORBY