ChemDiv2_003526
TL;DR: ChemDiv2_003526 (CAS 299920-29-9) is a chemical compound with molecular formula C12H16N4O4S and molecular weight 312.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate
Also Known As: ChemDiv2_003526, IDI1_002241, BAS 03801370, AB01288298-01, F0849-5654
| Molecular Formula | C12H16N4O4S |
|---|---|
| Molecular Weight | 312.09 g/mol |
| LogP | 0.6 |
| Topological Polar Surface Area | 110.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 5 |
| Exact Mass | 312.08923 |
| Heavy Atoms | 21 |
| Complexity | 461.0 |
Chemical Identifiers
| CAS Number | 299920-29-9 |
|---|---|
| SMILES | CCN1C2=C(N=C1SCC(=O)OC)N(C(=O)N(C2=O)C)C |
| InChIKey | YLROFJFQYJTOLS-UHFFFAOYSA-N |
Product Overview
ChemDiv2_003526 (CAS 299920-29-9), with molecular formula C12H16N4O4S and molecular weight 312.09 g/mol. IUPAC: methyl 2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetate.
Chemical Property Profile of ChemDiv2_003526
Property Insights of ChemDiv2_003526
The XLogP value of 0.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for ChemDiv2_003526. The TPSA of 110.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ChemDiv2_003526. Following Lipinski's Rule of Five, ChemDiv2_003526 has 0 hydrogen bond donor(s) and 6 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 ChemDiv2_003526?
The CAS number of ChemDiv2_003526 is 299920-29-9.
What is the molecular formula of ChemDiv2_003526?
The molecular formula of ChemDiv2_003526 is C12H16N4O4S.
What is the molecular weight of ChemDiv2_003526?
The molecular weight of ChemDiv2_003526 is 312.09 g/mol.
Where can I buy ChemDiv2_003526?
You can request a quote for ChemDiv2_003526 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ChemDiv2_003526?
Yes, KEHONG BIO provides custom synthesis services for ChemDiv2_003526 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.