1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dipotassium;(2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate

2.1.2 InChI

InChI=1S/C20H21N5O6.2K/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);;/q;2*+1/p-2/t13-;;/m0../s1

2.1.3 InChI Key

YQABXEMTTPRASZ-GXKRWWSZSA-L

2.1.4 Canonical SMILES

C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[K+].[K+]

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

Z9SLP4OW0Y

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Z9slp4ow0y

2. 1438895-00-1

3. L-glutamic Acid, N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3h-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-, Potassium Salt (1:2)

4. Unii-z9slp4ow0y

5. Schembl15649196

2.4 Create Date

2019-01-23

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉K₂N₅O₆
Molecular Weight	503.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	503.0609463 g/mol
Monoisotopic Mass	503.0609463 g/mol
Topological Polar Surface Area	193 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	737
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

Pemetrexed Dipotassium

Pemetrexed Dipotassium

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