| CAS Number | 2380-61-2 |
| Catalog Number | AG00C38E(AGN-PC-0WH2LG) |
| Chemical Name | 3-[(4-AMino-2-Methyl-5-pyriMidinyl)Methyl]-4-Methyl-5-[2-(sulfooxy)ethyl]thiazoliuM Inner Salt |
| IUPAC Name | 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl sulfate |
| InChI | InChI=1S/C12H16N4O4S2/c1-8-11(3-4-20-22(17,18)19)21-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H2-,13,14,15,17,18,19) |
| InChI Key | DXANYXRZRNXGSC-UHFFFAOYSA-N |
| MDL Number | MFCD28899007 |
| Molecular Formula | C12H16N4O4S2 |
| Molecular Weight | 344.4098 |
| SMILES | S(=O)(=O)(OCCC1=C([N+](=CS1)CC=1C(=NC(=NC1)C)N)C)[O-] |
| UNII | IL3N23PNS2 |
| Synonyms | Thiamine Sulfate,
2380-61-2,
UNII-IL3N23PNS2,
IL3N23PNS2,
DTXSID40856129,
Thiamine Hydrogen Sulfate Ester Inner Salt,
FT-0675145,
J-015219,
2-{3-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl}ethyl sulfate,
3-[(4-Amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(sulfooxy)ethyl]thiazolium Inner Salt,
CS-T-61989,
|
| Complexity | 445 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 344.061g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 344.404g/mol |
| Monoisotopic Mass | 344.061g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 159A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number