GD007259

Name:

None

Formula:

C137H169O83N48P13S13

Smiles:

Cc1cn([C@@H]2C[C@H](OP(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(=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@]34CO[C@@H]([C@H](n5ccc(N)nc5=O)O3)[C@H]4OP(O)(=S)OC[C@]34CO[C@@H]([C@H](n5ccc(=O)[nH]c5=O)O3)[C@H]4O)[C@H](COP(O)(=S)O[C@@H]3[C@H](COP(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]7[C@H](COP(O)(=S)O[C@@H]8C[C@H](n9cc(C)c(=O)[nH]c9=O)O[C@H]8COP(O)(=S)O[C@@H]8[C@@H]9OC[C@@]8(COP(O)(=S)O[C@@H]8[C@@H]%10OC[C@@]8(CO)O[C@H]%10n8ccc(N)nc8=O)O[C@H]9n8ccc(=O)[nH]c8=O)O[C@H](n8cnc9c(N)ncnc98)[C@H]7O)O[C@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H]6O)O[C@H](n6ccc(N)nc6=O)[C@H]5O)O[C@H](n5cnc6c(N)ncnc65)[C@H]4O)O[C@H](n4ccc(N)nc4=O)[C@H]3O)O2)c(=O)[nH]c1=O

Aglycone:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1C2OCC1(COP(O)(=S)OC1C3OCC1(CO)OC3n1ccc(N)nc1=O)OC2n1ccc(=O)[nH]c1=O.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.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1ccn(C2OC3(COP(O)(O)=S)COC2C3OP(O)(=S)OCC23COC(C(n4ccc(=O)[nH]c4=O)O2)C3O)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.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)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1

Other Identifiers

• CHEMBL1093005

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

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

AD05921

Formula: C31H40O20N7P3S3

Smiles:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1C2OCC1(COP(O)(=S)OC1C3OCC1(CO)OC3n1ccc(N)nc1=O)OC2n1ccc(=O)[nH]c1=O

HBA:	27	RingCount:	8
HBD:	8	FractionCSP3:	0.61
AlogP:	-2.67	Num_rotatable_bonds:	17
MolWt:	1019.81	Num_heavy_atoms:	64
TPSA:	353.08	NumAromaticRings:	3

AD05922

Formula: C20H25O14N5P2S2

Smiles:

Nc1ccn(C2OC3(COP(O)(O)=S)COC2C3OP(O)(=S)OCC23COC(C(n4ccc(=O)[nH]c4=O)O2)C3O)c(=O)n1

HBA:	19	RingCount:	6
HBD:	7	FractionCSP3:	0.6
AlogP:	-3.09	Num_rotatable_bonds:	10
MolWt:	685.52	Num_heavy_atoms:	43
TPSA:	261.3	NumAromaticRings:	2