1-[(2-Amino-6,9-Dihydro-1h-Purin-6-Yl)Oxy]-3-Methyl-2-Butanol

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hypoxanthines. These are compounds containing the purine derivative 1H-purin-6(9H)-one. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.

Hypoxanthines

Organic compounds

Organoheterocyclic compounds

Imidazopyrimidines

Purines and purine derivatives

Calculated Property

kind Value Source
logP 0.62 ALOGPS
logS -2.2 ALOGPS
Water Solubility 1.58e+00 g/l ALOGPS
logP 1 ChemAxon
IUPAC Name 1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one ChemAxon
Traditional IUPAC Name 1-[(2-amino-7H-purin-6-yl)oxy]-3-methylbutan-2-one ChemAxon
Molecular Weight 235.2425 ChemAxon
Monoisotopic Weight 235.106924685 ChemAxon
SMILES CC(C)C(=O)COC1=NC(N)=NC2=C1NC=N2 ChemAxon
Molecular Formula C10H13N5O2 ChemAxon
InChI InChI=1S/C10H13N5O2/c1-5(2)6(16)3-17-9-7-8(13-4-12-7)14-10(11)15-9/h4-5H,3H2,1-2H3,(H3,11,12,13,14,15) ChemAxon
InChIKey InChIKey=BEXUQVHWMLPYKY-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 106.78 ChemAxon
Refractivity 63.47 ChemAxon
Polarizability 23.53 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 6 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 10.19 ChemAxon
pKa (strongest basic) 3.08 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cyclin-dependent kinase 2 : in Human