Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester
TL;DR: Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester (CAS 135101-49-4) is a chemical compound with molecular formula C32H39N5O12 and molecular weight 685.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate
Also Known As: Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester, [(1,3,7-Trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)azanediyl]di(ethane-2,1-diyl) bis(3,4,5-trimethoxybenzoate), 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate, BENZOIC ACID,3,4,5-TRIMETHOXY-,[(2,3,6,7-TETRAHYDRO-1,3,7-TRIMETHYL-2,6-DIOXO-1H-PURIN-8-YL)IMINO]DI-2,1-ETHANEDIYLESTER (9CI), Benzoic acid,3,4,5-trimethoxy-,[(2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino]di-2,1-ethanediylester(9ci)
| Molecular Formula | C32H39N5O12 |
|---|---|
| Molecular Weight | 685.26 g/mol |
| LogP | 1.5427 |
| Topological Polar Surface Area | 173.04 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 15 |
| Exact Mass | 685.2595 |
| Heavy Atoms | 49 |
| Complexity | 1848.2174 |
Chemical Identifiers
| CAS Number | 135101-49-4 |
|---|---|
| SMILES | CN1C2=C(N=C1N(CCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC)CCOC(=O)C4=CC(=C(C(=C4)OC)OC)OC)N(C(=O)N(C2=O)C)C |
Product Overview
Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester (CAS 135101-49-4), with molecular formula C32H39N5O12 and molecular weight 685.26 g/mol. IUPAC: 2-[2-(3,4,5-trimethoxybenzoyl)oxyethyl-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl 3,4,5-trimethoxybenzoate.
Chemical Property Profile of Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester
Property Insights of Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester
The XLogP value of 1.5427 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester. The TPSA of 173.04 Ų indicates high polarity, suggesting Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester has 0 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester?
The CAS number of Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester is 135101-49-4.
What is the molecular formula of Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester?
The molecular formula of Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester is C32H39N5O12.
What is the molecular weight of Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester?
The molecular weight of Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester is 685.26 g/mol.
Where can I buy Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester?
You can request a quote for Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzoic acid, 3,4,5-trimethoxy-, ((2,3,6,7-tetrahydro-1,3,7-trimethyl-2,6-dioxo-1H-purin-8-yl)imino)di-2,1-ethanediyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.