THIAMINE MONONITRATE

Search structure
Synonyms:
Status: Phase 3
Entry Type: Small molecule
Molecule Category: Salt
UNII: 8K0I04919X
Parent Compound: THIAMINE

Structure
InChI Key UIERGBJEBXXIGO-UHFFFAOYSA-N
Smile Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.O=[N+]([O-])[O-]
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17N5O4S
Molecular Weight 327.37
AlogP 0.61
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 75.91
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Heart Diseases 3 D006331 ClinicalTrials

Related Entries

Scaffolds

Parent

Cross References

Resources Reference
ChEMBL CHEMBL2104496
EPA CompTox DTXSID4038762
FDA SRS 8K0I04919X
PubChem 10762
SureChEMBL SCHEMBL60971
CONTENTS