8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
TL;DR: 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione (CAS 972-68-9) is a chemical compound with molecular formula C16H18N4O2S and molecular weight 330.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione
Also Known As: BAS 03058591, 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione, 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione, 8-Mercapto-1,3-dimethyl-7-(3-phenyl-propyl)-3,7-dihydro-purine-2,6-dione, 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
| Molecular Formula | C16H18N4O2S |
|---|---|
| Molecular Weight | 330.12 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 88.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 330.11505 |
| Heavy Atoms | 23 |
| Complexity | 568.0 |
Chemical Identifiers
| CAS Number | 972-68-9 |
|---|---|
| SMILES | CN1C2=C(C(=O)N(C1=O)C)N(C(=S)N2)CCCC3=CC=CC=C3 |
| InChIKey | PLTCWTBIDCZDDZ-UHFFFAOYSA-N |
Product Overview
8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione (CAS 972-68-9), with molecular formula C16H18N4O2S and molecular weight 330.12 g/mol. IUPAC: 1,3-dimethyl-7-(3-phenylpropyl)-8-sulfanylidene-9H-purine-2,6-dione.
Chemical Property Profile of 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
Property Insights of 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione. The TPSA of 88.0 Ų falls within the moderate polarity range, balancing permeability and solubility for 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione. Following Lipinski's Rule of Five, 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione has 1 hydrogen bond donor(s) and 3 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 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione?
The CAS number of 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione is 972-68-9.
What is the molecular formula of 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione?
The molecular formula of 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione is C16H18N4O2S.
What is the molecular weight of 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione?
The molecular weight of 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione is 330.12 g/mol.
Where can I buy 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione?
You can request a quote for 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 8-mercapto-1,3-dimethyl-7-(3-phenylpropyl)-1H-purine-2,6(3H,7H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.