GD018951

Name:

None

Formula:

C219H284O131N66P22S22

Smiles:

Cc1cn([C@@H]2C[C@H](OP(O)(=S)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(=O)nc(N)[nH]c54)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4ccc5c(=O)nc(N)[nH]c54)C[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3OP(O)(=S)OCC(O)COP(O)(=S)O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@H]3COP(O)(=S)O[C@@H]3[C@H](COP(O)(=S)O[C@@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@H]4COP(O)(=S)O[C@@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@H]4COP(O)(=S)O[C@@H]4C[C@H](n5ccc6c(=O)nc(N)[nH]c65)O[C@H]4COP(O)(=S)O[C@@H]4[C@H](COP(O)(=S)O[C@@H]5[C@H](COP(O)(=S)O[C@@H]6[C@H](COP(O)(=S)O[C@@H]7C[C@H](n8cc(C)c(=O)[nH]c8=O)O[C@H]7COP(O)(=S)O[C@@H]7[C@H](COP(O)(=S)O[C@@H]8C[C@H](n9cc(C)c(=O)[nH]c9=O)O[C@H]8CO)O[C@H](n8ccc(N)nc8=O)[C@H]7O)O[C@H](n7cnc8c(=O)nc(N)[nH]c87)[C@H]6O)O[C@H](n6cnc7c(N)ncnc76)[C@H]5O)O[C@H](n5ccc(N)nc5=O)[C@H]4O)O[C@H](n4ccc(=N)[nH]c4=O)[C@H]3O)[C@H](CO)O2)c(=O)[nH]c1=O

Aglycone:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO.COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO.COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1CC(n2ccc3c(=O)nc(N)[nH]c32)OC1COP(O)(O)=S.COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1CC(n2ccc3c(=O)nc(N)[nH]c32)OC1COP(O)(O)=S.COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(O)=S.COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.Cc1cn(C2CC(OP(O)(=S)OCC(O)COP(O)(=S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(O)(O)=S)C(COP(O)(O)=S)O2)c(=O)[nH]c1=O.N=c1cc[nH]c(=O)[nH]1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1nc(=O)c2c([nH]1)[N]C=N2.Nc1nc(=O)c2c([nH]1)[N]C=N2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=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)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

Other Identifiers

• CHEMBL3559503

AD00058

Formula: C5H4N5

Smiles:

Nc1ncnc2c1N=C[N]2

HBA:	5	RingCount:	2
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.03	Num_rotatable_bonds:	0
MolWt:	134.12	Num_heavy_atoms:	10
TPSA:	78.26	NumAromaticRings:	1

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

AD01103

Formula: C11H17O7N2PS

Smiles:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO

HBA:	9	RingCount:	2
HBD:	3	FractionCSP3:	0.64
AlogP:	-0.63	Num_rotatable_bonds:	5
MolWt:	352.31	Num_heavy_atoms:	22
TPSA:	123.01	NumAromaticRings:	1

AD01105

Formula: C11H18O9N2P2S2

Smiles:

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

HBA:	11	RingCount:	2
HBD:	4	FractionCSP3:	0.64
AlogP:	-0.39	Num_rotatable_bonds:	7
MolWt:	448.35	Num_heavy_atoms:	26
TPSA:	152.47	NumAromaticRings:	1

AD01192

Formula: C5H4ON5

Smiles:

Nc1nc(=O)c2c([nH]1)[N]C=N2

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

AD13282

Formula: C32H44O20N8P4S4

Smiles:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1CC(n2ccc3c(=O)nc(N)[nH]c32)OC1COP(O)(O)=S

HBA:	28	RingCount:	7
HBD:	10	FractionCSP3:	0.56
AlogP:	-0.4	Num_rotatable_bonds:	19
MolWt:	1112.9	Num_heavy_atoms:	68
TPSA:	379.87	NumAromaticRings:	4

AD13283

Formula: C23H36O19N4P4S4

Smiles:

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

HBA:	23	RingCount:	4
HBD:	9	FractionCSP3:	0.65
AlogP:	-1.67	Num_rotatable_bonds:	18
MolWt:	924.71	Num_heavy_atoms:	54
TPSA:	325.17	NumAromaticRings:	2

AD13284

Formula: C4H5ON3

Smiles:

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

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.82	Num_rotatable_bonds:	0
MolWt:	111.1	Num_heavy_atoms:	8
TPSA:	72.5	NumAromaticRings:	1