oxythiaminedisulfidenicotinate
TL;DR: oxythiaminedisulfidenicotinate (CAS 144722-72-5) is a chemical compound with molecular formula C36H38N8O8S2 and molecular weight 774.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[formyl-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]amino]-3-[[2-[formyl-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]amino]-5-(pyridine-3-carbonyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] pyridine-3-carboxylate
Also Known As: oxythiaminedisulfidenicotinate
| Molecular Formula | C36H38N8O8S2 |
|---|---|
| Molecular Weight | 774.23 g/mol |
| LogP | -0.1 |
| Topological Polar Surface Area | 253.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 19 |
| Exact Mass | 774.2254 |
| Heavy Atoms | 54 |
| Complexity | 1520.0 |
Chemical Identifiers
| CAS Number | 144722-72-5 |
|---|---|
| SMILES | CC1=NC=C(C(=O)N1)CN(C=O)C(=C(CCOC(=O)C2=CN=CC=C2)SSC(=C(C)N(CC3=CN=C(NC3=O)C)C=O)CCOC(=O)C4=CN=CC=C4)C |
| InChIKey | DQCFFVJSPGNCNI-UHFFFAOYSA-N |
Product Overview
oxythiaminedisulfidenicotinate (CAS 144722-72-5), with molecular formula C36H38N8O8S2 and molecular weight 774.23 g/mol. IUPAC: [4-[formyl-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]amino]-3-[[2-[formyl-[(2-methyl-6-oxo-1H-pyrimidin-5-yl)methyl]amino]-5-(pyridine-3-carbonyloxy)pent-2-en-3-yl]disulfanyl]pent-3-enyl] pyridine-3-carboxylate.
Chemical Property Profile of oxythiaminedisulfidenicotinate
Property Insights of oxythiaminedisulfidenicotinate
The XLogP value of -0.1 indicates that oxythiaminedisulfidenicotinate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 253.0 Ų indicates high polarity, suggesting oxythiaminedisulfidenicotinate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, oxythiaminedisulfidenicotinate has 2 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of oxythiaminedisulfidenicotinate?
The CAS number of oxythiaminedisulfidenicotinate is 144722-72-5.
What is the molecular formula of oxythiaminedisulfidenicotinate?
The molecular formula of oxythiaminedisulfidenicotinate is C36H38N8O8S2.
What is the molecular weight of oxythiaminedisulfidenicotinate?
The molecular weight of oxythiaminedisulfidenicotinate is 774.23 g/mol.
Where can I buy oxythiaminedisulfidenicotinate?
You can request a quote for oxythiaminedisulfidenicotinate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for oxythiaminedisulfidenicotinate?
Yes, KEHONG BIO provides custom synthesis services for oxythiaminedisulfidenicotinate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.