Shandong Boyuan Pharmaceutical Pemetrexed Shandong Boyuan Pharmaceutical Pemetrexed

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Pemetrexed
Also known as:
Molecular Formula
C20H21N5O6
Molecular Weight
427.4  g/mol
InChI Key
WBXPDJSOTKVWSJ-CYBMUJFWSA-N

1 2D Structure

Pemetrexed

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
2.1.2 InChI
InChI=1S/C20H21N5O6/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)/t13-/m1/s1
2.1.3 InChI Key
WBXPDJSOTKVWSJ-CYBMUJFWSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)NC(CCC(=O)O)C(=O)O
2.1.5 Isomeric SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@H](CCC(=O)O)C(=O)O
2.2 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 427.4 g/mol
Molecular Formula C20H21N5O6
XLogP30.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count9
Exact Mass427.14918341 g/mol
Monoisotopic Mass427.14918341 g/mol
Topological Polar Surface Area187 A^2
Heavy Atom Count31
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
4 Drug and Medication Information
4.1 Drug Information
1 of 2  
Drug NameAlimta
PubMed HealthPemetrexed (Injection)
Drug ClassesAntineoplastic Agent
Drug LabelPemetrexed disodium heptahydrate has the 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. It is a white to almost-white solid with a molecular formula of C...
Active IngredientPemetrexed; Pemetrexed disodium
Dosage FormInjectable
Routeinjection; Iv (infusion)
Strengtheq 500mg base/vial; 500mg; eq 100mg base/vial
Market StatusPrescription
CompanyLilly

2 of 2  
Drug NameAlimta
PubMed HealthPemetrexed (Injection)
Drug ClassesAntineoplastic Agent
Drug LabelPemetrexed disodium heptahydrate has the 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. It is a white to almost-white solid with a molecular formula of C...
Active IngredientPemetrexed; Pemetrexed disodium
Dosage FormInjectable
Routeinjection; Iv (infusion)
Strengtheq 500mg base/vial; 500mg; eq 100mg base/vial
Market StatusPrescription
CompanyLilly

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