1-Deaza-Adenosine

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as glycosylamines. These are compounds consisting of an amine with a beta-N-glycosidic bond to a carbohydrate, thus forming a cyclic hemiaminal ether bond (alpha-amino ether).

Glycosylamines

Organic compounds

Organooxygen compounds

Carbohydrates and carbohydrate conjugates

Glycosyl compounds

Calculated Property

kind Value Source
logP -0.86 ALOGPS
logS -1.3 ALOGPS
Water Solubility 1.29e+01 g/l ALOGPS
logP -2 ChemAxon
IUPAC Name (2R,3R,4R,5S)-2-{7-amino-3H-imidazo[4,5-b]pyridin-3-yl}-5-(hydroxymethyl)oxolane-3,4-diol ChemAxon
Traditional IUPAC Name 1-deaza-adenosine ChemAxon
Molecular Weight 266.2533 ChemAxon
Monoisotopic Weight 266.101504956 ChemAxon
SMILES NC1=CC=NC2=C1N=CN2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O ChemAxon
Molecular Formula C11H14N4O4 ChemAxon
InChI InChI=1S/C11H14N4O4/c12-5-1-2-13-10-7(5)14-4-15(10)11-9(18)8(17)6(3-16)19-11/h1-2,4,6,8-9,11,16-18H,3H2,(H2,12,13)/t6-,8-,9+,11+/m0/s1 ChemAxon
InChIKey InChIKey=NVUDDRWKCUAERS-WGNDUZGJSA-N ChemAxon
Polar Surface Area (PSA) 126.65 ChemAxon
Refractivity 64.06 ChemAxon
Polarizability 25.67 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 7 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 12.45 ChemAxon
pKa (strongest basic) 5.18 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Adenosine deaminase : in Human