GD002439

Name:

None

Formula:

C20H24O13N4

Smiles:

CCn1c(=O)c2c(no[n+]2[O-])n([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1=O

Aglycone:

CCn1c(=O)[nH]c2no[n+]([O-])c2c1=O.COC(C)=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL3357917

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

AD01947

Formula: C6H6O4N4

Smiles:

CCn1c(=O)[nH]c2no[n+]([O-])c2c1=O

HBA:	8	RingCount:	2
HBD:	1	FractionCSP3:	0.33
AlogP:	-1.67	Num_rotatable_bonds:	1
MolWt:	198.14	Num_heavy_atoms:	14
TPSA:	107.83	NumAromaticRings:	2