775256-41-2
Product Name:
Benzenecarbothioic acid, S-[(1Z)-2-[[(4-amino-2-methyl-5-pyrimidinyl)methyl]formylamino]-1-[2-(phosphonooxy)ethyl]-1-propen-1-yl] ester
Formula:
C19H23N4O6PS
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Collision Cross Section | 192.7 Ų [M+H]+ [CCS Type: TW, Method: calibrated with polyalanine and drug standards] |
|---|
COMPUTED DESCRIPTORS
| Molecular Weight | 466.4 g/mol |
|---|---|
| XLogP3 | 0.5 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 10 |
| Exact Mass | 466.10759264 g/mol |
| Monoisotopic Mass | 466.10759264 g/mol |
| Topological Polar Surface Area | 181 Ų |
| Heavy Atom Count | 31 |
| Formal Charge | 0 |
| Complexity | 697 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Benfotiamine is a thioester that is a synthetic analogue of thiamine obtained by acylative cleavage of the thiazole ring and O-phospohorylation. It has a role as an immunological adjuvant, a nutraceutical, an antioxidant, a provitamin B1 and a protective agent. It is an aminopyrimidine, a member of formamides, an organic phosphate and a thioester. It is functionally related to a thiamine(1+).