GD017214

Name:

None

Formula:

C221H289O131N60P21S21

Smiles:

Cc1cn([C@@H]2C[C@H](OCCC(O)CCOP(=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)[nH]c(N)nc65)O[C@H]4COP(=O)(S)O[C@@H]4[C@H](COP(=O)(S)O[C@@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@H]5COP(=O)(S)O[C@@H]5[C@H](COP(=O)(S)O[C@@H]6C[C@H](n7cc(C)c(=O)[nH]c7=O)O[C@H]6COP(=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]7CO)O[C@H](n7ccc(N)nc7=O)[C@H]6O)O[C@H](n6cnc7c(=O)[nH]c(N)nc76)[C@H]5O)O[C@H](n5ccc(N)nc5=O)[C@H]4O)O[C@H](n4ccc(N)nc4=O)[C@H]3O)[C@H](COP(=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)[nH]c(N)nc65)O[C@H]4COP(=O)(S)O[C@@H]4[C@H](COP(=O)(S)O[C@@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@H]5COP(=O)(S)O[C@@H]5[C@H](COP(=O)(S)O[C@@H]6C[C@H](n7cc(C)c(=O)[nH]c7=O)O[C@H]6COP(=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]7CO)O[C@H](n7ccc(N)nc7=O)[C@H]6O)O[C@H](n6cnc7c(=O)[nH]c(N)nc76)[C@H]5O)O[C@H](n5ccc(N)nc5=O)[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)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)(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(n2ccc3c(=O)[nH]c(N)nc32)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)[nH]c(N)nc32)OC1COP(=O)(O)S.Cc1cn(C2CC(OCCC(O)CCOP(=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.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

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)C1O

Other Identifiers

• CHEMBL1096677

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

AD00657

Formula: C11H17O7N2PS

Smiles:

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

HBA:	9	RingCount:	2
HBD:	2	FractionCSP3:	0.64
AlogP:	0.19	Num_rotatable_bonds:	5
MolWt:	352.31	Num_heavy_atoms:	22
TPSA:	119.85	NumAromaticRings:	1

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

AD00659

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)[nH]c(N)nc32)OC1COP(=O)(O)S

HBA:	28	RingCount:	7
HBD:	6	FractionCSP3:	0.56
AlogP:	2.88	Num_rotatable_bonds:	19
MolWt:	1112.9	Num_heavy_atoms:	68
TPSA:	367.23	NumAromaticRings:	4

AD12311

Formula: C25H39O17N4P3S3

Smiles:

Cc1cn(C2CC(OCCC(O)CCOP(=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:	21	RingCount:	4
HBD:	5	FractionCSP3:	0.68
AlogP:	1.34	Num_rotatable_bonds:	18
MolWt:	856.72	Num_heavy_atoms:	52
TPSA:	286.23	NumAromaticRings:	2