NCI60_001791
TL;DR: NCI60_001791 (CAS 61827-17-6) is a chemical compound with molecular formula C13H19N3O4S2 and molecular weight 345.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[1-hydroxy-3-(methylsulfanylmethylsulfanyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
Also Known As: NCI60_001791, NCI60_002022, N-[1-HYDROXY-3-(METHYLSULFANYLMETHYLSULFANYL)PROPAN-2-YL]-3-(4-METHYL-2,6-DIOXO-3H-PYRIMIDIN-5-YL)PROP-2-ENAMIDE, N-[1-hydroxy-3-(methylsulfanylmethylsulfanyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
| Molecular Formula | C13H19N3O4S2 |
|---|---|
| Molecular Weight | 345.08 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 158.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 345.0817 |
| Heavy Atoms | 22 |
| Complexity | 506.0 |
Chemical Identifiers
| CAS Number | 61827-17-6 |
|---|---|
| SMILES | CC1=C(C(=O)NC(=O)N1)C=CC(=O)NC(CO)CSCSC |
| InChIKey | LJFIHLCSTKGOGE-UHFFFAOYSA-N |
Product Overview
NCI60_001791 (CAS 61827-17-6), with molecular formula C13H19N3O4S2 and molecular weight 345.08 g/mol. IUPAC: N-[1-hydroxy-3-(methylsulfanylmethylsulfanyl)propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide.
Chemical Property Profile of NCI60_001791
Property Insights of NCI60_001791
The XLogP value of -0.1 indicates that NCI60_001791 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 158.0 Ų indicates high polarity, suggesting NCI60_001791 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, NCI60_001791 has 4 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 NCI60_001791?
The CAS number of NCI60_001791 is 61827-17-6.
What is the molecular formula of NCI60_001791?
The molecular formula of NCI60_001791 is C13H19N3O4S2.
What is the molecular weight of NCI60_001791?
The molecular weight of NCI60_001791 is 345.08 g/mol.
Where can I buy NCI60_001791?
You can request a quote for NCI60_001791 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for NCI60_001791?
Yes, KEHONG BIO provides custom synthesis services for NCI60_001791 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.