5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile
TL;DR: 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile (CAS 903193-94-2) is a chemical compound with molecular formula C19H21N5O2S and molecular weight 383.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylpentanenitrile
Also Known As: 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile, 5-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylpentanenitrile, 5-[(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]pentanenitrile
| Molecular Formula | C19H21N5O2S |
|---|---|
| Molecular Weight | 383.14 g/mol |
| LogP | 2.26798 |
| Topological Polar Surface Area | 85.61 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 7 |
| Exact Mass | 383.1416 |
| Heavy Atoms | 27 |
| Complexity | 1105.5511 |
Chemical Identifiers
| CAS Number | 903193-94-2 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCCCCC#N)CC3=CC=CC=C3 |
Product Overview
5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile (CAS 903193-94-2), with molecular formula C19H21N5O2S and molecular weight 383.14 g/mol. IUPAC: 5-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylpentanenitrile.
Chemical Property Profile of 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile
Property Insights of 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile
The XLogP value of 2.26798 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile. The TPSA of 85.61 Ų falls within the moderate polarity range, balancing permeability and solubility for 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile. Following Lipinski's Rule of Five, 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile has 0 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile?
The CAS number of 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile is 903193-94-2.
What is the molecular formula of 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile?
The molecular formula of 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile is C19H21N5O2S.
What is the molecular weight of 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile?
The molecular weight of 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile is 383.14 g/mol.
Where can I buy 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile?
You can request a quote for 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 5-((7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)thio)pentanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.