2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid
TL;DR: 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid (CAS 959042-28-5) is a chemical compound with molecular formula C9H10N4O4S and molecular weight 270.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetic acid
Also Known As: 2-{[(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]sulfanyl}acetic acid, 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetic acid, 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid, {[(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl]sulfanyl}acetic acid, 2-(((3-Methyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid
| Molecular Formula | C9H10N4O4S |
|---|---|
| Molecular Weight | 270.04 g/mol |
| LogP | -0.5 |
| Topological Polar Surface Area | 141.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 270.04227 |
| Heavy Atoms | 18 |
| Complexity | 391.0 |
Chemical Identifiers
| CAS Number | 959042-28-5 |
|---|---|
| SMILES | CN1C2=C(C(=O)NC1=O)NC(=N2)CSCC(=O)O |
| InChIKey | ZMBOBBNMMWPIEU-UHFFFAOYSA-N |
Product Overview
2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid (CAS 959042-28-5), with molecular formula C9H10N4O4S and molecular weight 270.04 g/mol. IUPAC: 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetic acid.
Chemical Property Profile of 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid
Property Insights of 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid
The XLogP value of -0.5 indicates that 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 141.0 Ų indicates high polarity, suggesting 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid has 3 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 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid?
The CAS number of 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid is 959042-28-5.
What is the molecular formula of 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid?
The molecular formula of 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid is C9H10N4O4S.
What is the molecular weight of 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid?
The molecular weight of 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid is 270.04 g/mol.
Where can I buy 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid?
You can request a quote for 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for 2-(((3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)methyl)thio)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.