GD007129

Name:

None

Formula:

C152H189O91N49P14S14

Smiles:

Cc1cn([C@@H]2O[C@]3(COP(O)(=S)O[C@@H]4[C@@H]5OC[C@@]4(COP(O)(=S)O[C@@H]4[C@H](O)[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]8[C@H](COP(O)(=S)O[C@@H]9C[C@H](n%10cc(C)c(=O)[nH]c%10=O)O[C@H]9COP(O)(=S)O[C@@H]9[C@H](COP(O)(=S)O[C@@H]%10C[C@H](n%11cc(C)c(=O)[nH]c%11=O)O[C@H]%10COP(O)(=S)O[C@@H]%10[C@H](COP(O)(=S)O[C@@H]%11[C@H](COP(O)(=S)O[C@@H]%12[C@H](COP(O)(=S)O[C@@H]%13[C@@H]%14OC[C@@]%13(COP(O)(=S)O[C@@H]%13[C@@H]%15OC[C@@]%13(COP(O)(=S)O[C@@H]%13[C@@H]%16OC[C@@]%13(CO)O[C@H]%16n%13cc(C)c(=O)[nH]c%13=O)O[C@H]%15n%13cc(C)c(=O)[nH]c%13=O)O[C@H]%14n%13cc(C)c(=O)[nH]c%13=O)O[C@H](n%13cnc%14c(N)ncnc%14%13)[C@H]%12O)O[C@H](n%12cnc%13c(=O)[nH]c(N)nc%13%12)[C@H]%11O)O[C@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)[C@H]%10O)O[C@H](n%10ccc(N)nc%10=O)[C@H]9O)O[C@H](n9ccc(N)nc9=O)[C@H]8O)O[C@H](n8ccc(N)nc8=O)[C@H]7O)O[C@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H]6O)O[C@H]4n4cnc6c(N)ncnc64)O[C@H]5n4cc(C)c(=O)[nH]c4=O)CO[C@H]2[C@H]3O)c(=O)nc1N

Aglycone:

COP(O)(=S)OC1C2OCC1(COP(O)(=S)OC1C3OCC1(COP(O)(=S)OC1C4OCC1(CO)OC4n1cc(C)c(=O)[nH]c1=O)OC3n1cc(C)c(=O)[nH]c1=O)OC2n1cc(C)c(=O)[nH]c1=O.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.Cc1cn(C2OC3(COP(O)(=S)OC4C5OCC4(COP(O)(O)=S)OC5n4cc(C)c(=O)[nH]c4=O)COC2C3O)c(=O)nc1N.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.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)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1

Other Identifiers

• CHEMBL529004

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

AD05828

Formula: C34H43O22N6P3S3

Smiles:

COP(O)(=S)OC1C2OCC1(COP(O)(=S)OC1C3OCC1(COP(O)(=S)OC1C4OCC1(CO)OC4n1cc(C)c(=O)[nH]c1=O)OC3n1cc(C)c(=O)[nH]c1=O)OC2n1cc(C)c(=O)[nH]c1=O

HBA:	28	RingCount:	9
HBD:	7	FractionCSP3:	0.65
AlogP:	-2.96	Num_rotatable_bonds:	17
MolWt:	1076.86	Num_heavy_atoms:	68
TPSA:	356.26	NumAromaticRings:	3

AD05829

Formula: C22H29O14N5P2S2

Smiles:

Cc1cn(C2OC3(COP(O)(=S)OC4C5OCC4(COP(O)(O)=S)OC5n4cc(C)c(=O)[nH]c4=O)COC2C3O)c(=O)nc1N

HBA:	19	RingCount:	6
HBD:	7	FractionCSP3:	0.64
AlogP:	-2.47	Num_rotatable_bonds:	10
MolWt:	713.58	Num_heavy_atoms:	45
TPSA:	261.3	NumAromaticRings:	2