1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one
TL;DR: 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one (CAS 4869-70-9) is a chemical compound with molecular formula C12H18N4OS2 and molecular weight 298.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-8-pentylsulfanyl-2-sulfanylidene-7H-purin-6-one
Also Known As: Theophylline, 8-pentylthio-2-thio-, 2-Thio-8-n-pentylthiotheophylline, Theophylline, (8-pentylthio)-2-thio-, 2-Thio-8-(N-pentylthio)theophylline, Theophylline, 8-(pentylthio)-2-thio-
| Molecular Formula | C12H18N4OS2 |
|---|---|
| Molecular Weight | 298.09 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 298.0922 |
| Heavy Atoms | 19 |
| Complexity | 366.0 |
Chemical Identifiers
| CAS Number | 4869-70-9 |
|---|---|
| SMILES | CCCCCSC1=NC2=C(N1)C(=O)N(C(=S)N2C)C |
| InChIKey | AYOOHXCZCYWXBB-UHFFFAOYSA-N |
Product Overview
1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one (CAS 4869-70-9), with molecular formula C12H18N4OS2 and molecular weight 298.09 g/mol. IUPAC: 1,3-dimethyl-8-pentylsulfanyl-2-sulfanylidene-7H-purin-6-one.
Chemical Property Profile of 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one
Property Insights of 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one. Following Lipinski's Rule of Five, 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one has 1 hydrogen bond donor(s) and 4 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 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one?
The CAS number of 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one is 4869-70-9.
What is the molecular formula of 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one?
The molecular formula of 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one is C12H18N4OS2.
What is the molecular weight of 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one?
The molecular weight of 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one is 298.09 g/mol.
Where can I buy 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one?
You can request a quote for 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one?
Yes, KEHONG BIO provides custom synthesis services for 1,2,3,9-Tetrahydro-1,3-dimethyl-8-(pentylthio)-2-thioxo-6H-purin-6-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.