GD019253

Name:

None

Formula:

C145H189O87N52P13S13

Smiles:

CON1C[C@@]2(CO)O[C@@H](n3cc(C)c(N)nc3=O)[C@@H](O1)[C@H]2OP(O)(=S)OC[C@]12CN(OC)O[C@H]([C@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@H]2OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@]12CN(OC)O[C@H]([C@H](n3cc(C)c(N)nc3=O)O1)[C@H]2OP(O)(=S)OC[C@@]12CN(OC)O[C@@H]([C@@H](n3cc(C)c(=O)[nH]c3=O)O1)[C@H]2O

Aglycone:

CON1CC2(CO)OC(n3cc(C)c(N)nc3=O)C(O1)C2OP(O)(=S)OCC12CN(OC)OC(C(n3cc(C)c(=O)[nH]c3=O)O1)C2OP(O)(=S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC.CON1CC2(COP(O)(=S)OC3C4ON(OC)CC3(COP(O)(O)=S)OC4n3cc(C)c(N)nc3=O)OC(n3cc(C)c(=O)[nH]c3=O)C(O1)C2O.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.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)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O

Other Identifiers

• CHEMBL1093001

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

AD13461

Formula: C35H50O22N9P3S3

Smiles:

CON1CC2(CO)OC(n3cc(C)c(N)nc3=O)C(O1)C2OP(O)(=S)OCC12CN(OC)OC(C(n3cc(C)c(=O)[nH]c3=O)O1)C2OP(O)(=S)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC

HBA:	31	RingCount:	8
HBD:	8	FractionCSP3:	0.66
AlogP:	-2.49	Num_rotatable_bonds:	19
MolWt:	1137.95	Num_heavy_atoms:	72
TPSA:	378.02	NumAromaticRings:	3

AD13462

Formula: C24H35O16N7P2S2

Smiles:

CON1CC2(COP(O)(=S)OC3C4ON(OC)CC3(COP(O)(O)=S)OC4n3cc(C)c(N)nc3=O)OC(n3cc(C)c(=O)[nH]c3=O)C(O1)C2O

HBA:	23	RingCount:	6
HBD:	7	FractionCSP3:	0.67
AlogP:	-2.91	Num_rotatable_bonds:	12
MolWt:	803.66	Num_heavy_atoms:	51
TPSA:	286.24	NumAromaticRings:	2