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(R)-Pemetrexed

CAT: 0572-TRC-P945940-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-P945940-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
182009-04-7
Synonyms
D-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-; D-Glutamic acid, N-[4-[2-(2-amino-4,7-dihydro-4-oxo-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-; (2R)-2-[[4-[2-(2-Amino-4-oxo-1,7-dihydropyrrolo[2,3-d
Hazard Statement
Harmful if swallowed
Smiles
NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@H](CCC(=O)O)C(=O)O)c[nH]c2N1
Molecular Formula
C20 H21 N5 O6
Molecular Weight
427.411
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
Additionnal Information
IUPAC name: (2R)-2-[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Shipping Conditions
Room Temperature

Chemical Information

Pemetrexed, (R)-

(2R)-2-[[[4-[2-(2-amino-4-oxo-1,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]pentanedioic acid is a glutamic acid derivative.

CAS Number182009-04-7
PubChem CID135565230
IUPAC Name(2R)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Molecular FormulaC20H21N5O6
Molecular Weight427.4
XLogP0.2
Topological Polar Surface Area187
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Heavy Atom Count31
Formal Charge0
Complexity748
SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@H](CCC(=O)O)C(=O)O
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
InChIKey
WBXPDJSOTKVWSJ-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of Pemetrexed, (R)-
CAS: 182009-04-7
CID: 135565230
Formula: C20H21N5O6
MW: 427.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight427.4
XLogP30.2
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count9
Exact Mass427.14918341
Monoisotopic Mass427.14918341
Topological Polar Surface Area187 Ų
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
Compound Is CanonicalizedYes

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