2”-O-[N-(3-(aminopropyl)2-aminoethyl]paromomycin

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as amino sugars. These are sugars having one alcoholic hydroxy group replaced by an amino group; systematically known as x-amino-x-deoxymonosaccharides. These compounds do not include Glycosylamines.

Amino sugars

Organic compounds

Organooxygen compounds

Carbohydrates and carbohydrate conjugates

Aminosaccharides

Calculated Property

kind Value Source
logP -2.7 ALOGPS
logS -1.4 ALOGPS
Water Solubility 2.92e+01 g/l ALOGPS
logP -8.8 ChemAxon
IUPAC Name (2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4R,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{2-[(3-aminopropyl)amino]ethoxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol ChemAxon
Traditional IUPAC Name (2R,3S,4R,5R,6S)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4R,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-{2-[(3-aminopropyl)amino]ethoxy}-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-(hydroxymethyl)oxane-3,4-diol ChemAxon
Molecular Weight 715.7907 ChemAxon
Monoisotopic Weight 715.396349567 ChemAxon
SMILES NCCCNCCO[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@H](N)C[C@H](N)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)O[C@H](CO)[C@H]1O[C@H]1O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]1N ChemAxon
Molecular Formula C28H57N7O14 ChemAxon
InChI InChI=1S/C28H57N7O14/c29-2-1-3-35-4-5-43-25-23(48-26-15(33)20(41)18(39)12(7-30)44-26)14(9-37)46-28(25)49-24-17(38)10(31)6-11(32)22(24)47-27-16(34)21(42)19(40)13(8-36)45-27/h10-28,35-42H,1-9,29-34H2/t10-,11+,12+,13-,14-,15-,16-,17+,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28+/m1/s1 ChemAxon
InChIKey InChIKey=FJVLHNJZMYGVLT-XXJRHLBLSA-N ChemAxon
Polar Surface Area (PSA) 374.37 ChemAxon
Refractivity 164.53 ChemAxon
Polarizability 72.47 ChemAxon
Rotatable Bond Count 16 ChemAxon
H Bond Acceptor Count 21 ChemAxon
H Bond Donor Count 14 ChemAxon
pKa (strongest acidic) 13.09 ChemAxon
pKa (strongest basic) 10.48 ChemAxon
Physiological Charge 7 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 1 ChemAxon