GD004069

Name:

APROSULATE SODIUM

Formula:

C27H34O70N2S16

Smiles:

O=C(NCCCNC(=O)[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])[C@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-])[C@H](COS(=O)(=O)[O-])OS(=O)(=O)[O-]

Aglycone:

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.[NH]CCC[NH]

Sugarmoiety:

O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO

Other Identifiers

• CHEMBL2106379

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

AD03572

Formula: C3H8N2

Smiles:

[NH]CCC[NH]

HBA:	2	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.06	Num_rotatable_bonds:	2
MolWt:	72.11	Num_heavy_atoms:	5
TPSA:	47.6	NumAromaticRings:	0