AG003A1P

357166-29-1 | L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, disodium salt, heptahydrate

AG003A1P

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CAS Number	357166-29-1
Catalog Number	AG003A1P(AGN-PC-0RB7GN)
Chemical Name	L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, disodium salt, heptahydrate
IUPAC Name	disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;heptahydrate
InChI	InChI=1S/C20H21N5O6.2Na.7H2O/c21-20-24-16-15(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;;;;;;;;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);;;7*1H2/q;2*+1;;;;;;;/p-2/t13-;;;;;;;;;/m0........./s1
InChI Key	QJVSMHJWAOSBMD-MYXYZBIASA-L
MDL Number	MFCD09263275
Molecular Formula	C20H33N5Na2O13
Molecular Weight	597.4813
SMILES	O=C([O-])CC[C@@H](C([O-])=O)NC(C1=CC=C(CCC2=CNC(NC(N)=N3)=C2C3=O)C=C1)=O.[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[Na+].[Na+]
UNII	9T47E4OM16
Synonyms	231,514, LY, 231514, LY, ALIMTA, Disodium, Pemetrexed, LY 231,514, LY 231514, LY-231,514, LY-231514, LY231514, MTA, N-(4-(2-(2-amino-3,4-dihydro-4-oxo-7H-pyrrolo(2,3-d)pyrimdin-5-yl)ethyl)benzoyl)glutamic acid, pemetrexed, pemetrexed disodium, Pemetrexed disodium heptahydrate, 357166-29-1, Alimta, Pemetrexed disodium hepthydrate, UNII-9T47E4OM16, 9T47E4OM16, Alimta (TN), Pemetrexed sodium hydrate, N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid disodium salt hydrate, disodium;(2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate;heptahydrate, CHEBI:63723, Pemetrexed sodium hydrate (JAN), DTXSID50189238, QJVSMHJWAOSBMD-MYXYZBIASA-L, MFCD09029394, Pemetrexed Disodium Salt Heptahydrate, AKOS015961984, AKOS016340523, API0024628, KS-1185, AC-15436, AC-23353, AN-28733, L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4- 8 oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, disodium salt, heptahydrate, SC-22444, FT-0689445, KS-00001092, D06503, disodium (2S)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate heptahydrate, disodium N-{4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamate--water (1/7), N-[4-[2-(2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic Acid Disodium Salt Heptahydrate, Pemetrexed disodium, LY 231514 disodium, Pemetrexed (disodium heptahydrate), ACN-034383, LY 231514, Pemetrexed disodium hepthydrate, 98% - 10MG 10mg, 150399-23-8, 130800-90-7, L-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-, disodium salt, heptahydrate,

Complexity	737
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	10
Defined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Exact Mass	597.187g/mol
Formal Charge	0
Heavy Atom Count	40
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	11
Isotope Atom Count	0
Molecular Weight	597.486g/mol
Monoisotopic Mass	597.187g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	200A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P305+P351+P338-P261
UN Code

Certificate of Analysis

Lot Number