GD027129

Name:

FONDAPARINUX

Formula:

C35H51O49N3S8

Smiles:

CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H](COC[C@@H]3O[C@H](COS(=O)(=O)[O-])[C@H](O[C@@H]4O[C@H](C(=O)[O-])[C@H](COC[C@@H]5O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O)[C@H]5NS(=O)(=O)[O-])[C@H](O)[C@H]4O)[C@H](OS(=O)(=O)[O-])[C@H]3NS(=O)(=O)[O-])[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@H](O)[C@H]1NS(=O)(=O)[O-]

Aglycone:

COCC1OC(COS(=O)(=O)[O-])C(O)C(O)C1NS(=O)(=O)[O-].COCC1OC(COS(=O)(=O)[O-])C(O)C(OS(=O)(=O)[O-])C1NS(=O)(=O)[O-].COS(=O)(=O)[O-].NS(=O)(=O)[O-].O=S(=O)([O-])O

Sugarmoiety:

COC1OC(O)C(OC2OC(C(=O)O)C(O)C(O)C2O)C(O)C1O.O=C(O)C1OC(O)C(O)C(O)C1O

Other Identifiers

• CHEMBL1276258

AD00426

Formula: HO4S

Smiles:

O=S(=O)([O-])O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	0.0
AlogP:	-1.0	Num_rotatable_bonds:	0
MolWt:	97.07	Num_heavy_atoms:	5
TPSA:	77.43	NumAromaticRings:	0

AD00581

Formula: CH3O4S

Smiles:

COS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	0	FractionCSP3:	1.0
AlogP:	-0.91	Num_rotatable_bonds:	1
MolWt:	111.1	Num_heavy_atoms:	6
TPSA:	66.43	NumAromaticRings:	0

AD00924

Formula: H2O3NS

Smiles:

NS(=O)(=O)[O-]

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-1.59	Num_rotatable_bonds:	0
MolWt:	96.09	Num_heavy_atoms:	5
TPSA:	83.22	NumAromaticRings:	0

AD17857

Formula: C8H15O11NS2

Smiles:

COCC1OC(COS(=O)(=O)[O-])C(O)C(O)C1NS(=O)(=O)[O-]

HBA:	12	RingCount:	1
HBD:	3	FractionCSP3:	1.0
AlogP:	-3.98	Num_rotatable_bonds:	7
MolWt:	365.34	Num_heavy_atoms:	22
TPSA:	194.58	NumAromaticRings:	0

AD17858

Formula: C8H14O14NS3

Smiles:

COCC1OC(COS(=O)(=O)[O-])C(O)C(OS(=O)(=O)[O-])C1NS(=O)(=O)[O-]

HBA:	15	RingCount:	1
HBD:	2	FractionCSP3:	1.0
AlogP:	-4.5	Num_rotatable_bonds:	9
MolWt:	444.39	Num_heavy_atoms:	26
TPSA:	240.78	NumAromaticRings:	0