GD004323

Name:

None

Formula:

C21H25O13N5S

Smiles:

CC(=O)OC[C@@H]1O[C@H](NC(=S)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:

COC(C)=O.NC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

Sugarmoiety:

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CHEMBL464964

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD03793

Formula: C7H7O4N5S

Smiles:

NC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

HBA:	9	RingCount:	1
HBD:	4	FractionCSP3:	0.0
AlogP:	0.66	Num_rotatable_bonds:	4
MolWt:	257.23	Num_heavy_atoms:	17
TPSA:	136.36	NumAromaticRings:	1