1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Alkaloids and derivatives

Organic compounds

Alkaloids and derivatives

Calculated Property

kind Value Source
logP 3.63 ALOGPS
logS -4.2 ALOGPS
Water Solubility 2.77e-02 g/l ALOGPS
logP 3.62 ChemAxon
IUPAC Name N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}methyl)phenyl]acetamide ChemAxon
Traditional IUPAC Name N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl}methyl)phenyl]acetamide ChemAxon
Molecular Weight 463.504 ChemAxon
Monoisotopic Weight 463.201967928 ChemAxon
SMILES CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC2=CC=CC=C2F)C1=O ChemAxon
Molecular Formula C25H26FN5O3 ChemAxon
InChI InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29) ChemAxon
InChIKey InChIKey=JHSHXKJSPVHPCJ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 98.4 ChemAxon
Refractivity 127.66 ChemAxon
Polarizability 48.18 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 7.86 ChemAxon
pKa (strongest basic) -0.69 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Phosphoenolpyruvate carboxykinase, cytosolic [GTP] : in Human