1-Beta-Ribofuranosyl-1,3-Diazepinone

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 -1.4 ALOGPS
logS -0.12 ALOGPS
Water Solubility 1.83e+02 g/l ALOGPS
logP -2 ChemAxon
IUPAC Name 1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydro-1H-1,3-diazepin-2-one ChemAxon
Traditional IUPAC Name 1-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-1,3-diazepin-2-one ChemAxon
Molecular Weight 242.2286 ChemAxon
Monoisotopic Weight 242.090271568 ChemAxon
SMILES OC[C@@H]1O[C@H]([C@H](O)[C@H]1O)N1C=CC=CNC1=O ChemAxon
Molecular Formula C10H14N2O5 ChemAxon
InChI InChI=1S/C10H14N2O5/c13-5-6-7(14)8(15)9(17-6)12-4-2-1-3-11-10(12)16/h1-4,6-9,13-15H,5H2,(H,11,16)/t6-,7-,8+,9+/m0/s1 ChemAxon
InChIKey InChIKey=MEPCJRCEYSZBDO-RBXMUDONSA-N ChemAxon
Polar Surface Area (PSA) 102.26 ChemAxon
Refractivity 57.26 ChemAxon
Polarizability 22.73 ChemAxon
Rotatable Bond Count 2 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 10.29 ChemAxon
pKa (strongest basic) -3 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 2 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cytidine deaminase : in Human