Polyoxin E

1-[(2R,3R,4S,5R)-5-[[(2-amino-5-carbamoyloxy-4-hydroxypentanoyl)amino]-carboxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid

Also Known As: Polyoxin E|beta-D-Allofuranuronic acid, 5-((2-amino-5-O-(aminocarbonyl)-2,3-dideoxy-L-erythro-pentonoyl)amino)-1-(5-carboxy-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)-1,5-dideoxy-|1-[(2R,3R,4S,5R)-5-[[(2-amino-5-carbamoyloxy-4-hydroxypentanoyl)amino]-carboxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid|1-[(2R,3R,4S,5R)-5-[1-[(2-amino-5-carbamoyloxy-4-hydroxypentanoyl)amino]-2-hydroxy-2-oxoethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid|1-((2R,3R,4S,5R)-5-(((2-amino-1,4-dihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene)amino)(carboxy)methyl)-3,4-dihydroxyoxolan-2-yl)-4-hydroxy-2-oxo-1,2-dihydropyrimidine-5-carboxylate|1-((2R,3R,4S,5R)-5-(((2-amino-5-carbamoyloxy-4-hydroxypentanoyl)amino)-carboxymethyl)-3,4-dihydroxyoxolan-2-yl)-2,4-dioxopyrimidine-5-carboxylic acid|1-[(2R,3R,4S,5R)-5-({[2-amino-1,4-dihydroxy-5-(C-hydroxycarbonimidoyloxy)pentylidene]amino}(carboxy)methyl)-3,4-dihydroxyoxolan-2-yl]-4-hydroxy-2-oxo-1,2-dihydropyrimidine-5-carboxylate

Molecular Formula	C17H23N5O13
Molecular Weight	505.12924 g/mol
LogP	-5.403
Topological Polar Surface Area	306.82 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	12
Rotatable Bonds	10
Exact Mass	505.12924
Monoisotopic Mass	505.12924
Heavy Atoms	35
Complexity	1100.5673

Chemical Identifiers

CAS Number	22976-87-0
SMILES	C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)C(C(=O)O)NC(=O)C(CC(COC(=O)N)O)N)O)O)C(=O)O