GD026991

Name:

None

Formula:

C217H301O127N68P19

Smiles:

CO[C@@H]1[C@@H](n2ccc(N)nc2=O)O[C@@H](COP(=O)(O)O[C@@H]2[C@H](COP(=O)(O)O[C@@H]3[C@H](COP(=O)(O)O[C@@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@H]4CN4C=C(CO[C@@H]5CC[C@]6(C)C(=CC[C@H]7[C@@H]8CC[C@@H]([C@H](C)CCCC(C)C)[C@]8(C)CC[C@H]76)C5)NN4)O[C@H](n4cnc5c(N)ncnc54)[C@H]3OC)O[C@H](n3ccc(N)nc3=O)[C@H]2OC)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](OC)[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)[C@H](OC)[C@@H]1OP(=O)(O)O

Aglycone:

COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CN1C=C(COC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)NN1.COP(=O)(O)OP(=O)(O)O.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.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.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.O=P(O)(O)O.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:

COC1C(O)OC(CO)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1OC(O)OC1O

Other Identifiers

• CHEMBL1162368

AD00019

Formula: H3O4P

Smiles:

O=P(O)(O)O

HBA:	4	RingCount:	0
HBD:	3	FractionCSP3:	0.0
AlogP:	-0.93	Num_rotatable_bonds:	0
MolWt:	97.99	Num_heavy_atoms:	5
TPSA:	77.76	NumAromaticRings:	0

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

AD00079

Formula: CH5O4P

Smiles:

COP(=O)(O)O

HBA:	4	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.27	Num_rotatable_bonds:	1
MolWt:	112.02	Num_heavy_atoms:	6
TPSA:	66.76	NumAromaticRings:	0

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

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

AD00305

Formula: CH6O7P2

Smiles:

COP(=O)(O)OP(=O)(O)O

HBA:	7	RingCount:	0
HBD:	3	FractionCSP3:	1.0
AlogP:	-0.16	Num_rotatable_bonds:	3
MolWt:	192.0	Num_heavy_atoms:	10
TPSA:	113.29	NumAromaticRings:	0

AD17766

Formula: C41H66O8N5P

Smiles:

COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CN1C=C(COC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)NN1

HBA:	13	RingCount:	7
HBD:	4	FractionCSP3:	0.8
AlogP:	6.86	Num_rotatable_bonds:	14
MolWt:	787.98	Num_heavy_atoms:	55
TPSA:	156.38	NumAromaticRings:	1