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Pemetrexed Methyl Ester

CAT: 1596-AR-P01342-02Size: 100 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P01342-02Size:100 Units
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CAS Number
155405-81-5
Synonyms
N-[4-[2- (2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl) ethyl]benzoyl]-L-glutamic Acid 1,5-Dimethyl Ester; Pemetrexed Methyl Ester
Molecular Formula
C22H25N5O6
Molecular Weight
455.47
API Name
Pemetrexed

Chemical Information

1,5-Dimethyl N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamate
CAS Number155405-81-5
PubChem CID136120839
IUPAC Namedimethyl (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
Molecular FormulaC22H25N5O6
Molecular Weight455.5
XLogP0.9
Topological Polar Surface Area165
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count33
Formal Charge0
Complexity779
SMILES
COC(=O)CC[C@@H](C(=O)OC)NC(=O)C1=CC=C(C=C1)CCC2=CNC3=C2C(=O)NC(=N3)N
InChI
InChI=1S/C22H25N5O6/c1-32-16(28)10-9-15(21(31)33-2)25-19(29)13-6-3-12(4-7-13)5-8-14-11-24-18-17(14)20(30)27-22(23)26-18/h3-4,6-7,11,15H,5,8-10H2,1-2H3,(H,25,29)(H4,23,24,26,27,30)/t15-/m0/s1
InChIKey
WWYZIXUUERDREV-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of 1,5-Dimethyl N-(4-(2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo(2,3-d)pyrimidin-5-yl)ethyl)benzoyl)-L-glutamate
CAS: 155405-81-5
CID: 136120839
Formula: C22H25N5O6
MW: 455.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight455.5
XLogP30.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass455.18048353
Monoisotopic Mass455.18048353
Topological Polar Surface Area165 Ų
Heavy Atom Count33
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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