3-(SEC-BUTYL)-6-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE, SODIUM SALT

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

Structure

InChI Key BESNWHPNXKQCJW-UHFFFAOYSA-N
Smiles [Na+].CCC(C)N1C(=O)NC(=CC1=O)C
InChI
InChI=1/C9H14N2O2.Na/c1-4-7(3)11-8(12)5-6(2)10-9(11)13;/h5,7H,4H2,1-3H3,(H,10,13);/q;+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H14N2NaO2
Molecular Weight 205.09
AlogP -1.77
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 55.12
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 65208-42-6
NORMAN SUSDAT
CONTENTS