GD001326

Name:

HEPARIN TRISACCHARIDE DEF

Formula:

C19H34O30N2S5

Smiles:

CO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OC2O[C@H](C(=O)O)[C@H](OC3O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@H](OS(=O)(=O)O)[C@H]1NS(=O)(=O)O

Aglycone:

COS(=O)(=O)O.COS(=O)(=O)O.NS(=O)(=O)O.NS(=O)(=O)O.O=S(=O)(O)O

Sugarmoiety:

COC1OC(O)C(OC2OC(C(=O)O)C(OC3OC(O)C(O)C(O)C3O)C(O)C2O)C(O)C1O

Other Identifiers

• CHEMBL2029140

AD00034

Formula: H2O4S

Smiles:

O=S(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	98.08	Num_heavy_atoms:	5
TPSA:	74.6	NumAromaticRings:	0

AD00053

Formula: CH4O4S

Smiles:

COS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.56	Num_rotatable_bonds:	1
MolWt:	112.11	Num_heavy_atoms:	6
TPSA:	63.6	NumAromaticRings:	0

AD00083

Formula: H3O3NS

Smiles:

NS(=O)(=O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-1.25	Num_rotatable_bonds:	0
MolWt:	97.09	Num_heavy_atoms:	5
TPSA:	80.39	NumAromaticRings:	0