ChemDiv1_000417
TL;DR: ChemDiv1_000417 (CAS 82331-13-3) is a chemical compound with molecular formula C10H12N4O4S and molecular weight 284.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]propanoic acid
Also Known As: ChemDiv1_000417, 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]propanoic acid, 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]propanoic acid, 2-(1,3-dimethyl-2,6-dioxo-1,3,7-trihydropurin-8-ylthio)propanoic acid, 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]propanoicacid
| Molecular Formula | C10H12N4O4S |
|---|---|
| Molecular Weight | 284.06 g/mol |
| LogP | -0.4745 |
| Topological Polar Surface Area | 109.98 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 3 |
| Exact Mass | 284.05792 |
| Heavy Atoms | 19 |
| Complexity | 772.15326 |
Chemical Identifiers
| CAS Number | 82331-13-3 |
|---|---|
| SMILES | CC(C(=O)O)SC1=NC2=C(N1)C(=O)N(C(=O)N2C)C |
Product Overview
ChemDiv1_000417 (CAS 82331-13-3), with molecular formula C10H12N4O4S and molecular weight 284.06 g/mol. IUPAC: 2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]propanoic acid.
Chemical Property Profile of ChemDiv1_000417
Property Insights of ChemDiv1_000417
The XLogP value of -0.4745 indicates that ChemDiv1_000417 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 109.98 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv1_000417. Following Lipinski's Rule of Five, ChemDiv1_000417 has 2 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 ChemDiv1_000417?
The CAS number of ChemDiv1_000417 is 82331-13-3.
What is the molecular formula of ChemDiv1_000417?
The molecular formula of ChemDiv1_000417 is C10H12N4O4S.
What is the molecular weight of ChemDiv1_000417?
The molecular weight of ChemDiv1_000417 is 284.06 g/mol.
Where can I buy ChemDiv1_000417?
You can request a quote for ChemDiv1_000417 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv1_000417?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv1_000417 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.