GD025408

Name:

None

Formula:

C147H191O87N48P13S13

Smiles:

COC[C@@H]1O[C@@H]2[C@H](OP(O)(=S)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cnc5c4N=CNC5N)[C@H](O)[C@H]3OP(O)(=S)OC[C@@H]3O[C@H](n4cc(C)c(=O)[nH]c4=O)C[C@H]3OP(O)(=S)OC[C@@]34O[C@H](n5ccc(=O)[nH]c5=O)[C@H](O[C@H]3COC)[C@H]4OP(O)(=S)OC[C@@]34O[C@H](n5cc(C)c(N)nc5=O)[C@H](O[C@H]3COC)[C@H]4O)[C@@]1(COP(O)(=S)O[C@@H]1[C@@H]3O[C@H](COC)[C@@]1(CO)O[C@H]3n1ccc(=O)[nH]c1=O)O[C@H]2n1cc(C)c(N)nc1=O

Aglycone:

COCC1OC2C(n3cc(C)c(N)nc3=O)OC1(COP(O)(=S)OC1C3OC(COC)C1(CO)OC3n1ccc(=O)[nH]c1=O)C2OP(O)(=S)OC.COCC1OC2C(n3cc(C)c(N)nc3=O)OC1(COP(O)(=S)OC1C3OC(COC)C1(COP(O)(=S)OC1CC(n4cc(C)c(=O)[nH]c4=O)OC1COP(O)(O)=S)OC3n1ccc(=O)[nH]c1=O)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.NC1NC=NC2=C1N=C[N]2.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

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

• CHEMBL527659

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

AD01117

Formula: C5H6N5

Smiles:

NC1NC=NC2=C1N=C[N]2

HBA:	5	RingCount:	2
HBD:	3	FractionCSP3:	0.2
AlogP:	-1.28	Num_rotatable_bonds:	0
MolWt:	136.14	Num_heavy_atoms:	10
TPSA:	76.87	NumAromaticRings:	0

AD16851

Formula: C26H37O16N5P2S2

Smiles:

COCC1OC2C(n3cc(C)c(N)nc3=O)OC1(COP(O)(=S)OC1C3OC(COC)C1(CO)OC3n1ccc(=O)[nH]c1=O)C2OP(O)(=S)OC

HBA:	21	RingCount:	6
HBD:	6	FractionCSP3:	0.69
AlogP:	-2.09	Num_rotatable_bonds:	15
MolWt:	801.68	Num_heavy_atoms:	51
TPSA:	268.76	NumAromaticRings:	2

AD16852

Formula: C35H48O22N7P3S3

Smiles:

COCC1OC2C(n3cc(C)c(N)nc3=O)OC1(COP(O)(=S)OC1C3OC(COC)C1(COP(O)(=S)OC1CC(n4cc(C)c(=O)[nH]c4=O)OC1COP(O)(O)=S)OC3n1ccc(=O)[nH]c1=O)C2O

HBA:	29	RingCount:	8
HBD:	9	FractionCSP3:	0.66
AlogP:	-2.98	Num_rotatable_bonds:	20
MolWt:	1107.92	Num_heavy_atoms:	70
TPSA:	382.54	NumAromaticRings:	3