THIAMINE
General Information
| Mainterm | THIAMINE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 59-43-8 |
| Regnum |
139.122 101.9 107.100 137.165 137.185 137.260 137.305 137.350 139.115 139.155 136.115 139.117 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6042 |
| IUPAC Name | 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride |
| InChI | InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1 |
| InChI Key | MYVIATVLJGTBFV-UHFFFAOYSA-M |
| Canonical SMILES | CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[Cl-] |
| Molecular Formula | C12H17ClN4OS |
| Wikipedia | thiamine(1+) chloride |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 300.805 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Complexity | 269.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z o A B E A A A A A A A A A A A A A A A A A W A A A A A s A A A A A A A A A A A B 4 A A A H g Q Q C A A A D A j h 3 w a v s Z d M E g i k A x Z n Z A C A 8 K l x C L g B W D Q 4 R B i A O I J g y U A E R A g s Q A P I S C K g A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 104.0 |
| Monoisotopic Mass | 300.081 |
| Exact Mass | 300.081 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Diazines |
| Subclass | Pyrimidines and pyrimidine derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiamines |
| Alternative Parents | |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Thiamine - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Imidolactam - Azole - Thiazole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic salt - Alcohol - Organopnictogen compound - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Organic chloride salt - Amine - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiamines. These are compounds containing a thiamine moiety, which is structurally characterized by a 3-[(4-Amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl backbone. |
From ClassyFire