GD003717

Name:

None

Formula:

C145H189O83N52P13S13

Smiles:

Cc1cn([C@@H]2O[C@]3(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]7C[C@H](n8cc(C)c(=O)[nH]c8=O)O[C@H]7COP(O)(=S)O[C@@H]7[C@H](COP(O)(=S)O[C@@H]8[C@H](COP(O)(=S)O[C@@H]9[C@H](COP(O)(=S)O[C@@H]%10[C@H](COP(O)(=S)O[C@@H]%11[C@H](COP(O)(=S)O[C@@H]%12C[C@H](n%13cc(C)c(=O)[nH]c%13=O)O[C@H]%12COP(O)(=S)O[C@@H]%12[C@@H]%13[C@H](n%14cc(C)c(=O)[nH]c%14=O)O[C@@]%12(COP(O)(=S)O[C@@H]%12[C@@H]%14[C@H](n%15cc(C)c(N)nc%15=O)O[C@@]%12(CO)CON%14C)CON%13C)O[C@H](n%12cnc%13c(N)ncnc%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](n9cnc%10c(N)ncnc%109)[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](n6cnc7c(=O)[nH]c(N)nc76)[C@H]5O)O[C@H](n5ccc(N)nc5=O)[C@H]4O)CON(C)[C@H]2[C@H]3OP(O)(=S)OC[C@]23CON(C)[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@H]3O)c(=O)nc1N

Aglycone:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1C2C(n3cc(C)c(=O)[nH]c3=O)OC1(COP(O)(=S)OC1C3C(n4cc(C)c(N)nc4=O)OC1(CO)CON3C)CON2C.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.Cc1cn(C2OC3(COP(O)(O)=S)CON(C)C2C3OP(O)(=S)OCC23CON(C)C(C(n4cc(C)c(=O)[nH]c4=O)O2)C3O)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)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

Other Identifiers

• CHEMBL1093004

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

AD03336

Formula: C35H50O20N9P3S3

Smiles:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1C2C(n3cc(C)c(=O)[nH]c3=O)OC1(COP(O)(=S)OC1C3C(n4cc(C)c(N)nc4=O)OC1(CO)CON3C)CON2C

HBA:	29	RingCount:	8
HBD:	8	FractionCSP3:	0.66
AlogP:	-2.36	Num_rotatable_bonds:	17
MolWt:	1105.95	Num_heavy_atoms:	70
TPSA:	359.56	NumAromaticRings:	3

AD03337

Formula: C24H35O14N7P2S2

Smiles:

Cc1cn(C2OC3(COP(O)(O)=S)CON(C)C2C3OP(O)(=S)OCC23CON(C)C(C(n4cc(C)c(=O)[nH]c4=O)O2)C3O)c(=O)nc1N

HBA:	21	RingCount:	6
HBD:	7	FractionCSP3:	0.67
AlogP:	-2.78	Num_rotatable_bonds:	10
MolWt:	771.66	Num_heavy_atoms:	49
TPSA:	267.78	NumAromaticRings:	2