GD030932

Name:

None

Formula:

C217H273O137N75P22S22

Smiles:

Nc1ccn([C@H]2O[C@@H](COP(=O)(S)O[C@@H]3[C@H](CO)O[C@H](n4cnc5c(N)ncnc54)[C@H]3O)[C@@H](OP(=O)(S)OC[C@@H]3O[C@H](n4ccc5c(=O)[nH]c(N)nc54)[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](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3OP(=O)(S)OC[C@@H]3O[C@H](n4ccc5c(=O)[nH]c(N)nc54)[C@@H](O)[C@@H]3OP(=O)(S)OC[C@@H]3O[C@H](n4cnc5c(N)nc(N)nc54)[C@@H](O)[C@@H]3OP(=O)(S)OC[C@@H]3O[C@H](n4ccc5c(=O)[nH]c(N)nc54)[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](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3OP(=O)(S)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@@H](O)[C@@H]3OP(=O)(S)OCC(O)COP(=O)(S)O[C@H]3[C@H](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]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]%12[C@@H](COP(=O)(S)O[C@@H]%13[C@H](CO)O[C@H](n%14cnc%15c(N)ncnc%15%14)[C@H]%13O)O[C@@H](n%13ccc(N)nc%13=O)[C@@H]%12O)O[C@H](n%12ccc%13c(=O)[nH]c(N)nc%13%12)[C@@H]%11O)O[C@H](n%11ccc(N)nc%11=O)[C@@H]%10O)O[C@H](n%10ccc(=O)[nH]c%10=O)[C@@H]9O)O[C@H](n9ccc%10c(=O)[nH]c(N)nc%109)[C@@H]8O)O[C@H](n8cnc9c(N)ncnc98)[C@@H]7O)O[C@H](n7ccc8c(=O)[nH]c(N)nc87)[C@@H]6O)O[C@H](n6ccc(N)nc6=O)[C@@H]5O)O[C@H](n5ccc(=O)[nH]c5=O)[C@@H]4O)O[C@H](n4ccc(=O)[nH]c4=O)[C@@H]3O)[C@@H]2O)c(=O)n1

Aglycone:

COP(=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.COP(=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.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.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1nc(N)c2c(n1)[N]C=N2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1nc2c(c(=O)[nH]1)C=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.O=P(O)(S)OCC(O)COP(=O)(O)S.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:

OC(O)C(O)O.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.OC1OC(O)C(O)O1.OCC(O)O.OCC1OC(O)C(O)C1O.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.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1

Other Identifiers

• CHEMBL1076517

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

AD00106

Formula: C4H4O2N2

Smiles:

O=c1cc[nH]c(=O)[nH]1

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.94	Num_rotatable_bonds:	0
MolWt:	112.09	Num_heavy_atoms:	8
TPSA:	65.72	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

AD00655

Formula: CH5O3PS

Smiles:

COP(=O)(O)S

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	0.66	Num_rotatable_bonds:	1
MolWt:	128.09	Num_heavy_atoms:	6
TPSA:	46.53	NumAromaticRings:	0

AD00656

Formula: C3H10O7P2S2

Smiles:

O=P(O)(S)OCC(O)COP(=O)(O)S

HBA:	7	RingCount:	0
HBD:	3	FractionCSP3:	1.0
AlogP:	0.44	Num_rotatable_bonds:	6
MolWt:	284.19	Num_heavy_atoms:	14
TPSA:	113.29	NumAromaticRings:	0

AD01014

Formula: C6H5ON4

Smiles:

Nc1nc2c(c(=O)[nH]1)C=C[N]2

HBA:	5	RingCount:	2
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.43	Num_rotatable_bonds:	0
MolWt:	149.13	Num_heavy_atoms:	11
TPSA:	85.87	NumAromaticRings:	1

AD01628

Formula: C5H5N6

Smiles:

Nc1nc(N)c2c(n1)[N]C=N2

HBA:	6	RingCount:	2
HBD:	4	FractionCSP3:	0.0
AlogP:	-0.45	Num_rotatable_bonds:	0
MolWt:	149.14	Num_heavy_atoms:	11
TPSA:	104.28	NumAromaticRings:	1