GD029931

Name:

None

Formula:

C169H222O114N63P17

Smiles:

Cc1cn([C@H]2O[C@@H](COP(=O)(O)O[C@@H]3[C@H](COP(=O)(O)O[C@@H]4C(O)[C@H](n5cnc6c(N)ncnc65)O[C@H]4COP(=O)(O)O[C@@H]4[C@H](COP(=O)(O)O[C@@H]5[C@H](COP(=O)(O)O[C@@H]6[C@H](COP(=O)(O)O[C@@H]7[C@H](COP(=O)(O)O[C@@H]8[C@H](COP(=O)(O)O[C@@H]9C[C@H](n%10ccc(N)nc%10=O)O[C@H]9COP(=O)(O)OCCCNC(=O)C(CCCc9c[nH]cn9)CCCc9c[nH]cn9)O[C@H](n9ccc(N)nc9=O)[C@H]8O)O[C@H](n8ccc(N)nc8=O)[C@H]7O)O[C@H](n7cnc8c(N)ncnc87)[C@H]6O)O[C@H](n6cnc7c(N)ncnc76)[C@H]5O)O[C@H](n5ccc(N)nc5=O)[C@H]4O)O[C@H](n4ccc(N)nc4=O)[C@H]3O)[C@@H](OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@@H]3OP(=O)(O)OC[C@@H]3O[C@@H](n4ccc(N)nc4=O)C(O)[C@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)[C@H](O)[C@H]3OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)[C@H](O)[C@H]3OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3OP(=O)(O)OC[C@@H]3O[C@H](n4cnc(N)cc4=O)[C@H](O)[C@H]3OP(=O)(O)O)[C@@H]2O)c(=O)[nH]c1=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)OC1CC(n2ccc(N)nc2=O)OC1COP(=O)(O)OCCCNC(=O)C(CCCc1c[nH]cn1)CCCc1c[nH]cn1.Cc1c[nH]c(=O)[nH]c1=O.Cc1c[nH]c(=O)[nH]c1=O.Nc1cc(=O)[nH]cn1.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.O=P(O)(O)O

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.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.OCC1OC(O)C(O)C1O

Other Identifiers

• CHEMBL558167

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

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

AD00276

Formula: C5H6O2N2

Smiles:

Cc1c[nH]c(=O)[nH]c1=O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.2
AlogP:	-0.63	Num_rotatable_bonds:	0
MolWt:	126.11	Num_heavy_atoms:	9
TPSA:	65.72	NumAromaticRings:	1

AD19413

Formula: C27H42O11N8P2

Smiles:

COP(=O)(O)OC1CC(n2ccc(N)nc2=O)OC1COP(=O)(O)OCCCNC(=O)C(CCCc1c[nH]cn1)CCCc1c[nH]cn1

HBA:	19	RingCount:	4
HBD:	7	FractionCSP3:	0.59
AlogP:	1.99	Num_rotatable_bonds:	21
MolWt:	716.63	Num_heavy_atoms:	48
TPSA:	268.12	NumAromaticRings:	3

AD19414

Formula: C4H5ON3

Smiles:

Nc1cc(=O)[nH]cn1

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