Bisbutitiamine
TL;DR: Bisbutitiamine (CAS 3286-45-1) is a chemical compound with molecular formula C32H46N8O6S2 and molecular weight 702.30 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-butanoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] butanoate
Also Known As: Bisbutitiamine, BISBUTYTIAMINE, [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-butanoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] butanoate
| Molecular Formula | C32H46N8O6S2 |
|---|---|
| Molecular Weight | 702.30 g/mol |
| LogP | 4.97604 |
| Topological Polar Surface Area | 196.82 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 21 |
| Exact Mass | 702.29816 |
| Heavy Atoms | 48 |
| Complexity | 1376.9972 |
Chemical Identifiers
| CAS Number | 3286-45-1 |
|---|---|
| SMILES | CCCC(=O)OCC/C(=C(/C)\N(CC1=CN=C(N=C1N)C)C=O)/SS/C(=C(/C)\N(CC2=CN=C(N=C2N)C)C=O)/CCOC(=O)CCC |
Product Overview
Bisbutitiamine (CAS 3286-45-1), with molecular formula C32H46N8O6S2 and molecular weight 702.30 g/mol. IUPAC: [(Z)-4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[(E)-2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-butanoyloxypent-2-en-3-yl]disulfanyl]pent-3-enyl] butanoate.
Chemical Property Profile of Bisbutitiamine
Property Insights of Bisbutitiamine
The XLogP value of 4.97604 indicates that Bisbutitiamine is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 196.82 Ų indicates high polarity, suggesting Bisbutitiamine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Bisbutitiamine 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 Bisbutitiamine?
The CAS number of Bisbutitiamine is 3286-45-1.
What is the molecular formula of Bisbutitiamine?
The molecular formula of Bisbutitiamine is C32H46N8O6S2.
What is the molecular weight of Bisbutitiamine?
The molecular weight of Bisbutitiamine is 702.30 g/mol.
Where can I buy Bisbutitiamine?
You can request a quote for Bisbutitiamine directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Bisbutitiamine?
Yes, KEHONG BIO provides custom synthesis services for Bisbutitiamine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.