GD112141

Name:

None

Formula:

C31H22O13N8S

Smiles:

Nc1nc2c(ncn2[C@@H]2O[C@H](COC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)c(=S)[nH]1

Aglycone:

COC(=O)c1ccc([N+](=O)[O-])cc1.Nc1nc2c(c(=S)[nH]1)N=C[N]2.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• ZINC000263607091

AD03762

Formula: C5H4N5S

Smiles:

Nc1nc2c(c(=S)[nH]1)N=C[N]2

HBA:	5	RingCount:	2
HBD:	3	FractionCSP3:	0.0
AlogP:	0.63	Num_rotatable_bonds:	0
MolWt:	166.19	Num_heavy_atoms:	11
TPSA:	81.16	NumAromaticRings:	1

AD04460

Formula: C7H5O4N

Smiles:

O=C(O)c1ccc([N+](=O)[O-])cc1

HBA:	5	RingCount:	1
HBD:	1	FractionCSP3:	0.0
AlogP:	1.29	Num_rotatable_bonds:	2
MolWt:	167.12	Num_heavy_atoms:	12
TPSA:	80.44	NumAromaticRings:	1

AD16164

Formula: C8H7O4N

Smiles:

COC(=O)c1ccc([N+](=O)[O-])cc1

HBA:	5	RingCount:	1
HBD:	0	FractionCSP3:	0.12
AlogP:	1.38	Num_rotatable_bonds:	2
MolWt:	181.15	Num_heavy_atoms:	13
TPSA:	69.44	NumAromaticRings:	1