UPCMLD0ENAT5830680:001
TL;DR: UPCMLD0ENAT5830680:001 (CAS 714284-58-9) is a chemical compound with molecular formula C13H13BrN6O2S and molecular weight 396.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
8-bromo-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione
Also Known As: UPCMLD0ENAT5830680:001, 8-bromo-3-methyl-7-(2-((4-methylpyrimidin-2-yl)thio)ethyl)-1H-purine-2,6(3H,7H)-dione, 8-bromo-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione, 8-bromo-3-methyl-7-{2-[(4-methylpyrimidin-2-yl)sulfanyl]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione, 8-bromo-3-methyl-7-[2-(4-methylpyrimidin-2-ylthio)ethyl]-1,3,7-trihydropurine- 2,6-dione
| Molecular Formula | C13H13BrN6O2S |
|---|---|
| Molecular Weight | 396.00 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 118.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 396.0004 |
| Heavy Atoms | 23 |
| Complexity | 483.0 |
Chemical Identifiers
| CAS Number | 714284-58-9 |
|---|---|
| SMILES | CC1=NC(=NC=C1)SCCN2C3=C(N=C2Br)N(C(=O)NC3=O)C |
| InChIKey | VNBWNUCDUOJCPU-UHFFFAOYSA-N |
Product Overview
UPCMLD0ENAT5830680:001 (CAS 714284-58-9), with molecular formula C13H13BrN6O2S and molecular weight 396.00 g/mol. IUPAC: 8-bromo-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione.
Chemical Property Profile of UPCMLD0ENAT5830680:001
Property Insights of UPCMLD0ENAT5830680:001
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for UPCMLD0ENAT5830680:001. The TPSA of 118.0 Ų falls within the moderate polarity range, balancing permeability and solubility for UPCMLD0ENAT5830680:001. Following Lipinski's Rule of Five, UPCMLD0ENAT5830680:001 has 1 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 UPCMLD0ENAT5830680:001?
The CAS number of UPCMLD0ENAT5830680:001 is 714284-58-9.
What is the molecular formula of UPCMLD0ENAT5830680:001?
The molecular formula of UPCMLD0ENAT5830680:001 is C13H13BrN6O2S.
What is the molecular weight of UPCMLD0ENAT5830680:001?
The molecular weight of UPCMLD0ENAT5830680:001 is 396.00 g/mol.
Where can I buy UPCMLD0ENAT5830680:001?
You can request a quote for UPCMLD0ENAT5830680:001 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for UPCMLD0ENAT5830680:001?
Yes, KEHONG BIO provides custom synthesis services for UPCMLD0ENAT5830680:001 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.