Thiamine monophosphate disulfide
TL;DR: Thiamine monophosphate disulfide (CAS 992-46-1) is a chemical compound with molecular formula C24H36N8O10P2S2 and molecular weight 722.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl]disulfanyl]pent-3-enyl] dihydrogen phosphate
Also Known As: Thiamine monophosphate disulfide, Disulfanediylbis(2-{[(4-amino-2-methylpyrimidin-5-yl)methyl](formyl)amino}pent-2-ene-3,5-diyl) bis[dihydrogen (phosphate)]
| Molecular Formula | C24H36N8O10P2S2 |
|---|---|
| Molecular Weight | 722.15 g/mol |
| LogP | -2.7 |
| Topological Polar Surface Area | 328.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 18 |
| Rotatable Bonds | 17 |
| Exact Mass | 722.1471 |
| Heavy Atoms | 46 |
| Complexity | 1090.0 |
Chemical Identifiers
| CAS Number | 992-46-1 |
|---|---|
| SMILES | CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCOP(=O)(O)O)C |
| InChIKey | HKQKYZRQBYBWSZ-UHFFFAOYSA-N |
Product Overview
Thiamine monophosphate disulfide (CAS 992-46-1), with molecular formula C24H36N8O10P2S2 and molecular weight 722.15 g/mol. IUPAC: [4-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-3-[[2-[(4-amino-2-methylpyrimidin-5-yl)methyl-formylamino]-5-phosphonooxypent-2-en-3-yl]disulfanyl]pent-3-enyl] dihydrogen phosphate.
Chemical Property Profile of Thiamine monophosphate disulfide
Property Insights of Thiamine monophosphate disulfide
The XLogP value of -2.7 indicates that Thiamine monophosphate disulfide is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 328.0 Ų indicates high polarity, suggesting Thiamine monophosphate disulfide may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thiamine monophosphate disulfide has 6 hydrogen bond donor(s) and 18 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thiamine monophosphate disulfide?
The CAS number of Thiamine monophosphate disulfide is 992-46-1.
What is the molecular formula of Thiamine monophosphate disulfide?
The molecular formula of Thiamine monophosphate disulfide is C24H36N8O10P2S2.
What is the molecular weight of Thiamine monophosphate disulfide?
The molecular weight of Thiamine monophosphate disulfide is 722.15 g/mol.
Where can I buy Thiamine monophosphate disulfide?
You can request a quote for Thiamine monophosphate disulfide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiamine monophosphate disulfide?
Yes, KEHONG BIO provides custom synthesis services for Thiamine monophosphate disulfide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.