GD014076

Name:

None

Formula:

C236H304O144N70P24S24

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](n4cnc5c(=O)[nH]c(N)nc54)[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](n4ccc(N)nc4=O)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[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](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](n4cc(C)c(=O)[nH]c4=O)C[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[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](n4ccc(N)nc4=O)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[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](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](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](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](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3OP(O)(O)=S)[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)OC1COP(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(n2cc(C)c(=O)[nH]c2=O)OC1COP(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(n2cc(C)c(=O)[nH]c2=O)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(n2cc(C)c(=O)[nH]c2=O)OC1COP(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)(=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.COP(O)(O)=S.Nc1cc[nH]c(=O)n1.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.Nc1ncnc2c1N=C[N]2.OP(O)(O)=S

Sugarmoiety:

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

Other Identifiers

• CHEMBL1255959

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

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

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

AD06590

Formula: C41H57O27N8P5S5

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

HBA:	35	RingCount:	8
HBD:	10	FractionCSP3:	0.61
AlogP:	-1.1	Num_rotatable_bonds:	25
MolWt:	1409.14	Num_heavy_atoms:	86
TPSA:	460.81	NumAromaticRings:	4

AD08426

Formula: H3O3PS

Smiles:

OP(O)(O)=S

HBA:	3	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.81	Num_rotatable_bonds:	0
MolWt:	114.06	Num_heavy_atoms:	5
TPSA:	60.69	NumAromaticRings:	0

AD10414

Formula: C71H96O45N14P8S8

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

HBA:	59	RingCount:	14
HBD:	16	FractionCSP3:	0.61
AlogP:	-1.81	Num_rotatable_bonds:	43
MolWt:	2369.93	Num_heavy_atoms:	146
TPSA:	769.15	NumAromaticRings:	7