GD039811

Name:

heparin pentasaccharide

Formula:

C36H60O55S9

Smiles:

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

Aglycone:

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

Sugarmoiety:

COC1OC(O)C(OC2OC(C(=O)O)C(OC3OC(O)C(OC4OC(C(=O)O)C(OC5OC(O)C(OC)C(OC)C5O)C(OC)C4OC)C(O)C3O)C(OC)C2O)C(O)C1O

Other Identifiers

• NTP

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