Thiamine thiothiazolone pyrophosphate
TL;DR: Thiamine thiothiazolone pyrophosphate (CAS 59733-98-1) is a chemical compound with molecular formula C12H18N4O7P2S2 and molecular weight 456.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Also Known As: TTTPP, Thiamine thiothiazolone pyrophosphate, 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate, Diphosphoric acid, mono(2-(3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-2,3-dihydro-4-methyl-2-thioxo-5-thiazolyl)ethyl) ester, 2-{3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl}ethyl trihydrogen diphosphate
| Molecular Formula | C12H18N4O7P2S2 |
|---|---|
| Molecular Weight | 456.01 g/mol |
| LogP | -1.4 |
| Topological Polar Surface Area | 226.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 12 |
| Rotatable Bonds | 8 |
| Exact Mass | 456.00922 |
| Heavy Atoms | 27 |
| Complexity | 703.0 |
Chemical Identifiers
| CAS Number | 59733-98-1 |
|---|---|
| SMILES | CC1=C(SC(=S)N1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O |
| InChIKey | SYRCOKXTJAASDE-UHFFFAOYSA-N |
Product Overview
Thiamine thiothiazolone pyrophosphate (CAS 59733-98-1), with molecular formula C12H18N4O7P2S2 and molecular weight 456.01 g/mol. IUPAC: 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate.
Chemical Property Profile of Thiamine thiothiazolone pyrophosphate
Property Insights of Thiamine thiothiazolone pyrophosphate
The XLogP value of -1.4 indicates that Thiamine thiothiazolone pyrophosphate is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 226.0 Ų indicates high polarity, suggesting Thiamine thiothiazolone pyrophosphate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Thiamine thiothiazolone pyrophosphate has 4 hydrogen bond donor(s) and 12 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Thiamine thiothiazolone pyrophosphate?
The CAS number of Thiamine thiothiazolone pyrophosphate is 59733-98-1.
What is the molecular formula of Thiamine thiothiazolone pyrophosphate?
The molecular formula of Thiamine thiothiazolone pyrophosphate is C12H18N4O7P2S2.
What is the molecular weight of Thiamine thiothiazolone pyrophosphate?
The molecular weight of Thiamine thiothiazolone pyrophosphate is 456.01 g/mol.
Where can I buy Thiamine thiothiazolone pyrophosphate?
You can request a quote for Thiamine thiothiazolone pyrophosphate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Thiamine thiothiazolone pyrophosphate?
Yes, KEHONG BIO provides custom synthesis services for Thiamine thiothiazolone pyrophosphate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.