(S)-Diethyl 2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate 4-methylbenzenesulfonate

Name: (S)-Diethyl 2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate 4-methylbenzenesulfonate
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CAS No. 165049-28-5
Cat. No. CS-0151537
Purity≥95%
MDL No.MFCD12911689

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(S)-Diethyl 2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate 4-methylbenzenesulfonate|CS-0151537

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Description

(S)-Diethyl 2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate 4-methylbenzenesulfonate features a chiral diester scaffold bearing a pyrrolopyrimidine pharmacophore linked via a flexible ethylene tether to a para-substituted benzamide. This bench-stable derivative integrates a critical heterocyclic core with enhanced solubility and stability under standard handling conditions, enabling efficient incorporation into nucleoside analog synthesis and medicinal chemistry campaigns.

Application

(S)-Diethyl 2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate 4-methylbenzenesulfonate serves as a key synthetic intermediate for constructing purine-based heterocycles relevant to nucleoside analog development. The molecule combines a biologically active pyrrolopyrimidine core with a chiral diester functionality, enabling stereoselective transformations and facilitating downstream coupling reactions. Its 4-methylbenzenesulfonate counterion enhances solubility and stability in organic media, supporting reliable handling and purification during multi-step synthesis.

General Information

CAS No. 165049-28-5
Cat. No. CS-0151537
Purity ≥95%
MDL No. MFCD12911689
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₃₁H₃₇N₅O₉S
Molecular Weight 655.72
Synonym(s) 5-[2-(4-{[(1S)-4-ethoxy-1-(ethoxycarbonyl)-4-oxobutyl]carbamoyl}phenyl)ethyl]-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-2-aminium 4-methylbenzenesulfonate
SMILES CCOC(CC[C@H](NC(C1=CC=C(CCC2=CNC3=C2C(NC(N3)=N)=O)C=C1)=O)C(OCC)=O)=O.CC1=CC=C(S(=O)(O)=O)C=C1

Computational Chemistry Data

TPSA 224.36
LogP 2.69549
H_Acceptors 9
H_Donors 6
Rotatable_Bonds 12

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Other Classifications

Building Blocks Functional Group Ester

Building Blocks Skeleton Aromatic heterocycle compounds Pyrrole compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Building Blocks Skeleton Chiral compounds Chiral Building Blocks

Life Science Amino Acids and their Derivatives Glutamic acid and derivatives

Chemical Biology Peptide Chemistry Unnatural Amino Acid Derivatives

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(S)-Diethyl 2-(4-(2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl)benzamido)pentanedioate 4-methylbenzenesulfonate

CAS No. 165049-28-5

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