GD013233

Name:

None

Formula:

C190H265O105N70P17S17

Smiles:

Cc1cn([C@@H]2C[C@H](OP(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](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](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](n4ccc(=O)[nH]c4=O)[C@H](NCCCNCCCCNCCCN)[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](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)(=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](n4ccc(N)nc4=O)[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](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](n4ccc(=O)[nH]c4=O)[C@H](NCCCNCCCCNCCCN)[C@H]3O)[C@H](CO)O2)c(=O)[nH]c1=O

Aglycone:

COP(O)(=S)OC1C(COP(O)(O)=S)OC(n2ccc(=O)[nH]c2=O)C1NCCCNCCCCNCCCN.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)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.COP(O)(O)=S.NCCCNCCCCNCCCNC1C(O)C(COP(O)(O)=S)OC1n1ccc(=O)[nH]c1=O.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.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.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

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

Other Identifiers

• CHEMBL1162453

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

AD09900

Formula: C20H40O9N6P2S2

Smiles:

COP(O)(=S)OC1C(COP(O)(O)=S)OC(n2ccc(=O)[nH]c2=O)C1NCCCNCCCCNCCCN

HBA:	15	RingCount:	2
HBD:	9	FractionCSP3:	0.8
AlogP:	-1.44	Num_rotatable_bonds:	20
MolWt:	634.65	Num_heavy_atoms:	39
TPSA:	214.58	NumAromaticRings:	1

AD09901

Formula: C19H37O7N6PS

Smiles:

NCCCNCCCCNCCCNC1C(O)C(COP(O)(O)=S)OC1n1ccc(=O)[nH]c1=O

HBA:	13	RingCount:	2
HBD:	9	FractionCSP3:	0.79
AlogP:	-2.32	Num_rotatable_bonds:	17
MolWt:	524.58	Num_heavy_atoms:	34
TPSA:	196.12	NumAromaticRings:	1