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Pemetrexed 6-Oxo Dimethyl Ester

CAT: 1299-RM-P132015-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P132015-01Size:10 mg
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CAS Number
1320346-45-9
Synonyms
(2S) -dimethyl 2- (4- (2- (2-amino-4,6-dioxo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl) ethyl) benzamido) pentanedioate
Molecular Formula
C22H25N5O7
Molecular Weight
471.46
Target Alternative Name
Pemetrexed
Product Name Synonym
(2S) -dimethyl 2- (4- (2- (2-amino-4,6-dioxo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl) ethyl) benzamido) pentanedioate

Chemical Information

LY-338979 Dimethyl Ester
CAS Number1320346-45-9
PubChem CID136818763
IUPAC Namedimethyl (2S)-2-[[4-[2-(2-amino-4,6-dioxo-5,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioate
Molecular FormulaC22H25N5O7
Molecular Weight471.5
XLogP-0.5
Topological Polar Surface Area178
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count34
Formal Charge0
Complexity921
SMILES
COC(=O)CC[C@@H](C(=O)OC)NC(=O)C1=CC=C(C=C1)CCC2C3=C(NC2=O)N=C(NC3=O)N
InChI
InChI=1S/C22H25N5O7/c1-33-15(28)10-9-14(21(32)34-2)24-18(29)12-6-3-11(4-7-12)5-8-13-16-17(25-19(13)30)26-22(23)27-20(16)31/h3-4,6-7,13-14H,5,8-10H2,1-2H3,(H,24,29)(H4,23,25,26,27,30,31)/t13?,14-/m0/s1
InChIKey
LUUJMAOFTOAHOI-KZUDCZAMSA-N
Chemical Structure
2D Structure
2D structure of LY-338979 Dimethyl Ester
CAS: 1320346-45-9
CID: 136818763
Formula: C22H25N5O7
MW: 471.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.5
XLogP3-0.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass471.17539815
Monoisotopic Mass471.17539815
Topological Polar Surface Area178 Ų
Heavy Atom Count34
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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