1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-, 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl ester

Base Information

• Chemical Name: 1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-, 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl ester
• CAS No.: 169563-64-8
• Molecular Formula: C₁₈H₂₀N₈O₆
• Molecular Weight: 444.407
• DSSTox Substance ID: DTXSID90168724
• Nikkaji Number: J691.150A
• Wikidata: Q83038349
• Mol file: 169563-64-8.mol

Synonyms:169563-64-8;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetate;1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-, 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl ester;1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-, 2 -(1,3-dimethyl-2,6-dioxo-1,2,;DTXSID90168724;JAEGIYJSSNGMGC-UHFFFAOYSA-N;LS-126442;3,7-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purine-1-acetic acid 2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin)-7-yl]ethyl ester

Chemical Property of 1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-, 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl ester

Chemical Property:

• Vapor Pressure: 2.28E-24mmHg at 25°C
• Boiling Point: 781.4°C at 760 mmHg
• PKA: 0.28±0.70(Predicted)
• Flash Point: 426.4°C
• PSA: 149.94000
• Density: 1.63g/cm³
• LogP: -2.57580
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 444.15058039
• Heavy Atom Count: 32
• Complexity: 853

Purity/Quality:

1H-PURINE-1-ACETIC ACID, 2,3,6,7-TETRAHYDRO-3,7-DIMETHYL-2,6-DIOXO-, 2-(1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL)ETHYL ESTER 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)CC(=O)OCCN3C=NC4=C3C(=O)N(C(=O)N4C)C

Technology Process of 1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-, 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl ester

There total 1 articles about 1H-Purine-1-acetic acid, 2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-, 2-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)ethyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 6.5%

7-(2-hydroxyethyl)theophylline (519-37-9) + 1-Theobromineacetic acid (5614-56-2) → N-(1-Acetyl-2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine)-N,N'-dicyclohexylurea (169563-66-0) + 2,3,6,7-Tetrahydro-3,7-dimethyl-2,6-dioxo-1H-purine-1-acetic acid 2-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-7H-purin-7-yl)ethyl ester (169563-64-8)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In N,N-dimethyl-formamide; for 6h;

DOI:10.1002/ardp.19953280709

upstream raw materials:

7-(2-hydroxyethyl)theophylline

1-Theobromineacetic acid

Refernces