GD112539

Name:

None

Formula:

C31H21O13N7S

Smiles:

O=C(OC[C@@H]1O[C@H](n2cnc3c(=S)[nH]cnc32)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

Aglycone:

COC(=O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.S=c1[nH]cnc2c1N=C[N]2

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• ZINC000263602649

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

AD25255

Formula: C5H3N4S

Smiles:

S=c1[nH]cnc2c1N=C[N]2

HBA:	4	RingCount:	2
HBD:	1	FractionCSP3:	0.0
AlogP:	1.05	Num_rotatable_bonds:	0
MolWt:	151.17	Num_heavy_atoms:	10
TPSA:	55.14	NumAromaticRings:	1