GD113996

Name:

None

Formula:

C42H53O9N5P

Smiles:

COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@@H](OC)[C@@H]2OP(OCCC#N)[NH+](C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1

Aglycone:

CC(=O)Nc1cc[nH]c(=O)n1.CC(C)[NH+](C(C)C)P(O)OCCC#N.COc1ccc(C(OC)(c2ccccc2)c2ccc(OC)cc2)cc1

Sugarmoiety:

COC1C(O)OC(O)C1O

Other Identifiers

• ZINC000150348984

AD02279

Formula: C6H7O2N3

Smiles:

CC(=O)Nc1cc[nH]c(=O)n1

HBA:	5	RingCount:	1
HBD:	2	FractionCSP3:	0.17
AlogP:	-0.27	Num_rotatable_bonds:	1
MolWt:	153.14	Num_heavy_atoms:	11
TPSA:	74.85	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