GD020823

Name:

None

Formula:

C66H114O27N24

Smiles:

N=C(N)NCCC[C@H](NC(=O)CCNC(=O)c1cc(-c2cn(C[C@@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)C[C@@H](N)[C@H]4O[C@@H]4O[C@H](CN)[C@H](O)[C@H](O)[C@H]4N)[C@H](O)[C@H]3O[C@@H]3O[C@H](CN)[C@H](O)[C@H](O)[C@H]3N)nn2)cc(-c2cn(C[C@@H]3O[C@H](O[C@H]4[C@H](O[C@@H]5O[C@H](CN)[C@H](O)[C@H](O)[C@H]5N)[C@@H](N)C[C@@H](N)[C@H]4O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CN)[C@H](O)[C@H](O)[C@H]3N)nn2)c1)C(N)=O

Aglycone:

Cn1cc(-c2cc(C(=O)NCCC(=O)NC(CCCNC(=N)N)C(N)=O)cc(-c3cn(C)nn3)c2)nn1.NC1CC(N)C(O)C(O)C1O.NC1CC(N)C(O)C(O)C1O

Sugarmoiety:

NCC1OC(O)C(N)C(O)C1O.NCC1OC(O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1O

Other Identifiers

• CHEMBL4299331
• CHEMBL4301414

AD00009

Formula: C6H14O3N2

Smiles:

NC1CC(N)C(O)C(O)C1O

HBA:	5	RingCount:	1
HBD:	7	FractionCSP3:	1.0
AlogP:	-2.87	Num_rotatable_bonds:	0
MolWt:	162.19	Num_heavy_atoms:	11
TPSA:	112.73	NumAromaticRings:	0

AD14317

Formula: C22H30O3N12

Smiles:

Cn1cc(-c2cc(C(=O)NCCC(=O)NC(CCCNC(=N)N)C(N)=O)cc(-c3cn(C)nn3)c2)nn1

HBA:	15	RingCount:	3
HBD:	8	FractionCSP3:	0.36
AlogP:	-1.37	Num_rotatable_bonds:	12
MolWt:	510.56	Num_heavy_atoms:	37
TPSA:	224.61	NumAromaticRings:	3