3-BUTYL-5-[3-[1-BUTYL-3-(CARBOXYMETHYL)-1,2,3,4-TETRAHYDRO-6-HYDROXY-2,4-DIOXOPYRIMIDIN-5-YL]ALLYLIDENE]TETRAHYDRO-2,4,6-TRIOXO-2H-PYRIMIDINE-1-ACETIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key BKUASDLXQNZBOS-WESQECEQSA-N
Smiles CCCCN1C(=O)C(C=CC=C2C(=O)N(CCCC)C(=O)N(CC(O)=O)C2=O)C(=O)N(CC(O)=O)C1=O
InChI
InChI=1S/C23H28N4O10/c1-3-5-10-24-18(32)14(20(34)26(22(24)36)12-16(28)29)8-7-9-15-19(33)25(11-6-4-2)23(37)27(21(15)35)13-17(30)31/h7-9,14H,3-6,10-13H2,1-2H3,(H,28,29)(H,30,31)/b8-7+,15-9+

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H28N4O10
Molecular Weight 520.18
AlogP 0.44
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 189.98
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 63059-36-9
NORMAN SUSDAT
CONTENTS