TRIMETHYL(PURIN-6-YL)AMMONIUM CHLORIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40926634

Structure

InChI Key JSVIFNMHKUROQN-UHFFFAOYSA-M
Smiles [Cl-].N=1C=NC(=C2N=CNC12)[N+](C)(C)C
InChI
InChI=1/C8H12N5.ClH/c1-13(2,3)8-6-7(10-4-9-6)11-5-12-8;/h4-5H,1-3H3,(H,9,10,11,12);1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12N5
Molecular Weight 213.08
AlogP -2.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 54.46
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 13020-83-2
NORMAN SUSDAT
CONTENTS