GD005004

Name:

None

Formula:

C217H279O149N62P21S3

Smiles:

Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@H]3COP(=O)(O)O[C@@H]3[C@H](COP(=O)(S)O[C@@H]4[C@H](COP(=O)(O)O[C@@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@H]5COP(=O)(O)O[C@@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@H]5COP(=O)(O)O[C@@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@H]5COP(=O)(O)O[C@@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@H]5COP(=O)(O)O[C@@H]5[C@H](COP(=O)(O)O[C@@H]6C[C@H](n7cc(C)c(=O)[nH]c7=O)O[C@H]6COP(=O)(O)OC[C@@H]6O[C@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H](O)[C@H]6OP(O)(=S)OC[C@@H]6O[C@H](n7ccc(N)nc7=O)[C@H](O)[C@H]6OP(=O)(O)OC[C@@H]6O[C@H](n7cc(C)c(=O)[nH]c7=O)C[C@H]6OP(=O)(O)OC[C@@H]6O[C@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H](O)[C@H]6OP(=O)(O)OC[C@@H]6O[C@H](n7cc(C)c(=O)[nH]c7=O)C[C@H]6OP(=O)(O)OC[C@@H]6O[C@H](n7cc(C)c(=O)[nH]c7=O)C[C@H]6OP(=O)(O)OC[C@@H]6O[C@H](n7cc(C)c(=O)[nH]c7=O)C[C@H]6OP(=O)(O)OC[C@@H]6O[C@H](n7cc(C)c(=O)[nH]c7=O)C[C@H]6OP(=O)(O)OC[C@@H]6O[C@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H](O)[C@H]6OP(O)(=S)OC[C@@H]6O[C@H](n7ccc(N)nc7=O)[C@H](O)[C@H]6OP(=O)(O)OC[C@@H]6O[C@H](n7cc(C)c(=O)[nH]c7=O)C[C@H]6OP(=O)(O)OC[C@@H]6O[C@H](n7cc(C)c(=O)[nH]c7=O)C[C@H]6O)O[C@H](n6cnc7c(=O)[nH]c(N)nc76)[C@H]5O)O[C@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4O)O[C@H](n4ccc(N)nc4=O)[C@H]3O)O2)c(=O)[nH]c1=O

Aglycone:

COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(O)OC.COP(=O)(O)S.COP(O)(O)=S.COP(O)(O)=S.Cc1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O.Cc1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2

Sugarmoiety:

OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1

Other Identifiers

• CHEMBL529229

AD00115

Formula: C4H5ON3

Smiles:

Nc1cc[nH]c(=O)n1

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.65	Num_rotatable_bonds:	0
MolWt:	111.1	Num_heavy_atoms:	8
TPSA:	71.77	NumAromaticRings:	1

AD00206

Formula: CH5O3PS

Smiles:

COP(O)(O)=S

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.16	Num_rotatable_bonds:	1
MolWt:	128.09	Num_heavy_atoms:	6
TPSA:	49.69	NumAromaticRings:	0

AD00207

Formula: C5H4ON5

Smiles:

Nc1nc2c(c(=O)[nH]1)N=C[N]2

HBA:	6	RingCount:	2
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.74	Num_rotatable_bonds:	0
MolWt:	150.12	Num_heavy_atoms:	11
TPSA:	98.23	NumAromaticRings:	1

AD00655

Formula: CH5O3PS

Smiles:

COP(=O)(O)S

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	0.66	Num_rotatable_bonds:	1
MolWt:	128.09	Num_heavy_atoms:	6
TPSA:	46.53	NumAromaticRings:	0

AD01892

Formula: C11H18O11N2P2

Smiles:

COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O

HBA:	13	RingCount:	2
HBD:	4	FractionCSP3:	0.64
AlogP:	-0.63	Num_rotatable_bonds:	7
MolWt:	416.22	Num_heavy_atoms:	26
TPSA:	186.61	NumAromaticRings:	1

AD03592

Formula: C20H28O15N4P2

Smiles:

Cc1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O

HBA:	19	RingCount:	4
HBD:	6	FractionCSP3:	0.6
AlogP:	-1.75	Num_rotatable_bonds:	10
MolWt:	626.41	Num_heavy_atoms:	41
TPSA:	270.93	NumAromaticRings:	2

AD04291

Formula: C41H57O32N8P5

Smiles:

COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O

HBA:	40	RingCount:	8
HBD:	10	FractionCSP3:	0.61
AlogP:	-1.68	Num_rotatable_bonds:	25
MolWt:	1328.8	Num_heavy_atoms:	86
TPSA:	546.16	NumAromaticRings:	4

AD04292

Formula: C12H20O11N2P2

Smiles:

COP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(=O)(O)OC

HBA:	13	RingCount:	2
HBD:	3	FractionCSP3:	0.67
AlogP:	0.03	Num_rotatable_bonds:	8
MolWt:	430.24	Num_heavy_atoms:	27
TPSA:	175.61	NumAromaticRings:	1