THIAMINE MONONITRATE

General Information

Mainterm	THIAMINE MONONITRATE
Doc Type	ASP
CAS Reg.No.(or other ID)	532-43-4
Regnum	184.1878

From www.fda.gov

Computed Descriptors

2D Structure
CID	10762
IUPAC Name	2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;nitrate
InChI	InChI=1S/C12H17N4OS.NO3/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;2-1(3)4/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);/q+1;-1
InChI Key	UIERGBJEBXXIGO-UHFFFAOYSA-N
Canonical SMILES	CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.[N+](=O)([O-])[O-]
Molecular Formula	C12H17N5O4S
Wikipedia	thiamine mononitrate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	327.359
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Complexity	287.0
CACTVS Substructure Key Fingerprint	A A A D c e B z u A B A 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 U C A A A D A j h 3 w a v s Z d M U g i l A x Z n Z Q 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	167.0
Monoisotopic Mass	327.1
Exact Mass	327.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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	Organopnictogen compounds Imidolactams Aminopyrimidines and derivatives Primary alcohols Hydrocarbon derivatives Organic nitro compounds Organic oxides Organic nitric acids Organic nitrates Heteroaromatic compounds Primary amines Organic salts Azacyclic compounds 4,5-disubstituted thiazoles
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Thiamine - 4,5-disubstituted 1,3-thiazole - Aminopyrimidine - Imidolactam - Azole - Organic nitrate - Thiazole - Heteroaromatic compound - Organic nitro compound - Organic nitric acid - Organic nitric acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Hydrocarbon derivative - Primary amine - Primary alcohol - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Amine - Alcohol - Organic nitrogen compound - Organic salt - Organic oxide - Organic oxygen compound - 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