GD113998

Name:

None

Formula:

C40H50O9N4P

Smiles:

COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OC)[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1

Aglycone:

CC(C)[NH+](C(C)C)P(O)OCCC#N.COc1ccc(C(OC)(c2ccccc2)c2ccc(OC)cc2)cc1.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:

COC1C(O)OC(O)C1O

Other Identifiers

• ZINC000097974526

AD00106

Formula: C4H4O2N2

Smiles:

O=c1cc[nH]c(=O)[nH]1

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.94	Num_rotatable_bonds:	0
MolWt:	112.09	Num_heavy_atoms:	8
TPSA:	65.72	NumAromaticRings:	1

AD07921

Formula: C22H22O3

Smiles:

COc1ccc(C(OC)(c2ccccc2)c2ccc(OC)cc2)cc1

HBA:	3	RingCount:	3
HBD:	0	FractionCSP3:	0.18
AlogP:	4.64	Num_rotatable_bonds:	6
MolWt:	334.42	Num_heavy_atoms:	25
TPSA:	27.69	NumAromaticRings:	3

AD44848

Formula: C9H20O2N2P

Smiles:

CC(C)[NH+](C(C)C)P(O)OCCC#N

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	0.89
AlogP:	0.84	Num_rotatable_bonds:	6
MolWt:	219.24	Num_heavy_atoms:	14
TPSA:	57.69	NumAromaticRings:	0