GD022168

Name:

None

Formula:

C141H181O83N52P13S13

Smiles:

Cc1cn([C@@H]2O[C@]3(CO)CNO[C@H]2[C@H]3OP(O)(=S)OC[C@]23CNO[C@@H]([C@H](n4cc(C)c(=O)[nH]c4=O)O2)[C@H]3OP(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](n3cnc4c(N)ncnc43)[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](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](n3ccc(N)nc3=O)[C@H](O)[C@H]2OP(O)(=S)OC[C@]23CNO[C@@H]([C@H](n4cc(C)c(N)nc4=O)O2)[C@H]3OP(O)(=S)OC[C@]23CNO[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)OC1C2ONCC1(COP(O)(=S)OC1C3ONCC1(CO)OC3n1cc(C)c(N)nc1=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)(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)CNOC2C3OP(O)(=S)OCC23CNOC(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

• CHEMBL1093002

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

AD15064

Formula: C33H46O20N9P3S3

Smiles:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1C2ONCC1(COP(O)(=S)OC1C3ONCC1(CO)OC3n1cc(C)c(N)nc1=O)OC2n1cc(C)c(=O)[nH]c1=O

HBA:	29	RingCount:	8
HBD:	10	FractionCSP3:	0.64
AlogP:	-3.04	Num_rotatable_bonds:	17
MolWt:	1077.9	Num_heavy_atoms:	68
TPSA:	377.14	NumAromaticRings:	3

AD15065

Formula: C22H31O14N7P2S2

Smiles:

Cc1cn(C2OC3(COP(O)(O)=S)CNOC2C3OP(O)(=S)OCC23CNOC(C(n4cc(C)c(=O)[nH]c4=O)O2)C3O)c(=O)nc1N

HBA:	21	RingCount:	6
HBD:	9	FractionCSP3:	0.64
AlogP:	-3.46	Num_rotatable_bonds:	10
MolWt:	743.61	Num_heavy_atoms:	47
TPSA:	285.36	NumAromaticRings:	2