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Pemetrexed Impurity 10

CAT: 1596-AR-P01340-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-P01340-02Size:25 Units
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CAS Number
204257-65-8
Synonyms
2,5-dioxopyrrolidin-1-yl 4- (2- (2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl) ethyl) benzoate;4-[2- (2-Amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl) ethyl]benzoic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; 1-[[4-[2- (2-Amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl) ethyl]benzoyl]oxy]-2,5-pyrrolidinedione
Molecular Formula
C19H17N5O5
Molecular Weight
395.38
API Name
Pemetrexed

Chemical Information

4-[2'-(7''-Deazaguanine)ethyl]benzoic Acid N-Hydroxysuccinimide Ester
CAS Number204257-65-8
PubChem CID136257844
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
Molecular FormulaC19H17N5O5
Molecular Weight395.4
XLogP0.4
Topological Polar Surface Area147
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity729
SMILES
C1CC(=O)N(C1=O)OC(=O)C2=CC=C(C=C2)CCC3=CNC4=C3C(=O)NC(=N4)N
InChI
InChI=1S/C19H17N5O5/c20-19-22-16-15(17(27)23-19)12(9-21-16)6-3-10-1-4-11(5-2-10)18(28)29-24-13(25)7-8-14(24)26/h1-2,4-5,9H,3,6-8H2,(H4,20,21,22,23,27)
InChIKey
POQOVMMTVGBBJQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[2'-(7''-Deazaguanine)ethyl]benzoic Acid N-Hydroxysuccinimide Ester
CAS: 204257-65-8
CID: 136257844
Formula: C19H17N5O5
MW: 395.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
XLogP30.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass395.12296866
Monoisotopic Mass395.12296866
Topological Polar Surface Area147 Ų
Heavy Atom Count29
Formal Charge0
Complexity729
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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