GD018061

Name:

None

Formula:

C210H278O121N69P19S19

Smiles:

COCCO[C@@H]1[C@@H](OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H](OCCOC)[C@H]2OP(=O)(S)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](OCCOC)[C@H]2O)[C@H](COP(=O)(S)O[C@H]2[C@H](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](CO)O[C@@H](n4ccc(N)nc4=O)[C@@H]3OCCOC)O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H]2OCCOC)O[C@@H]1n1ccc(N)nc1=O

Aglycone:

COCCO.COCCO.COCCO.COCCO.COCCO.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)(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)(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)(O)S.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.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

COCCOC1C(O)OC(CO)C1O.COCCOC1C(O)OC(O)C1O.COCCOC1C(O)OC(O)C1O.COCCOC1OC(O)OC1O.COCO.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OCC(O)C(O)O.OCO.OCO.OCOC(O)O

Other Identifiers

• CHEMBL1085457

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

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

AD00384

Formula: C3H8O2

Smiles:

COCCO

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	76.09	Num_heavy_atoms:	5
TPSA:	29.46	NumAromaticRings:	0

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

AD00658

Formula: C11H18O9N2P2S2

Smiles:

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

HBA:	11	RingCount:	2
HBD:	2	FractionCSP3:	0.64
AlogP:	1.25	Num_rotatable_bonds:	7
MolWt:	448.35	Num_heavy_atoms:	26
TPSA:	146.15	NumAromaticRings:	1

AD12805

Formula: C31H44O21N6P4S4

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)(O)S

HBA:	27	RingCount:	6
HBD:	4	FractionCSP3:	0.61
AlogP:	2.42	Num_rotatable_bonds:	19
MolWt:	1088.88	Num_heavy_atoms:	66
TPSA:	345.39	NumAromaticRings:	3