GD024772

Name:

None

Formula:

C218H285O149N92P21

Smiles:

NCCN(CCN)CCNC(=O)Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O[C@@H]3C[C@H](n4cc(CC(=O)NCCN(CCN)CCN)c(=O)[nH]c4=O)O[C@H]3COP(=O)(O)O[C@@H]3[C@H](O)[C@H](COP(=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](O)[C@H](COP(=O)(O)O[C@@H]8[C@H](O)[C@H](COP(=O)(O)O[C@@H]9[C@H](COP(=O)(O)O[C@@H]%10[C@H](O)[C@H](COP(=O)(O)O[C@@H]%11[C@H](O)[C@H](COP(=O)(O)O[C@@H]%12[C@H](COP(=O)(O)O[C@@H]%13[C@H](O)[C@H](COP(=O)(O)O[C@@H]%14[C@H](COP(=O)(O)O[C@@H]%15[C@H](O)[C@H](COP(=O)(O)O[C@@H]%16[C@H](COP(=O)(O)O[C@@H]%17[C@H](O)[C@H](COP(=O)(O)O[C@@H]%18[C@H](COP(=O)(O)O[C@@H]%19[C@H](COP(=O)(O)O[C@@H]%20[C@H](O)[C@H](COP(=O)(O)O[C@@H]%21[C@H](COP(=O)(O)O)O[C@H](n%22cnc%23c(=O)[nH]c(N)nc%23%22)[C@H]%21O)O[C@H]%20n%20cnc%21c(=O)[nH]c(N)nc%21%20)O[C@H](n%20ccc(N)nc%20=O)[C@H]%19O)O[C@H](n%19cnc%20c(N)ncnc%20%19)[C@H]%18O)O[C@H]%17n%17cnc%18c(=O)[nH]c(N)nc%18%17)O[C@H](n%17ccc(=O)[nH]c%17=O)[C@H]%16O)O[C@H]%15n%15cnc%16c(=O)[nH]c(N)nc%16%15)O[C@H](n%15ccc(N)nc%15=O)[C@H]%14O)O[C@H]%13n%13cnc%14c(=O)[nH]c(N)nc%14%13)O[C@H](n%13ccc(=O)[nH]c%13=O)[C@H]%12O)O[C@H]%11n%11cnc%12c(=O)[nH]c(N)nc%12%11)O[C@H]%10n%10cnc%11c(=O)[nH]c(N)nc%11%10)O[C@H](n%10ccc(=O)[nH]c%10=O)[C@H]9O)O[C@H]8n8cnc9c(=O)[nH]c(N)nc98)O[C@H]7n7cnc8c(=O)[nH]c(N)nc87)O[C@H](n7cnc8c(N)ncnc87)[C@H]6O)O[C@H](n6ccc(N)nc6=O)[C@H]5O)O[C@H](n5cnc6c(N)ncnc65)[C@H]4O)O[C@H]3n3cnc4c(N)ncnc43)O2)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)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.NCCN(CCN)CCNC(=O)Cc1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4cc(CC(=O)NCCN(CCN)CCN)c(=O)[nH]c4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O.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.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.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.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1

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)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)OC1O.OCC1OC(O)OC1O.OCC1OC(O)OC1O

Other Identifiers

• CHEMBL1642193

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

AD07612

Formula: C34H60O17N12P2

Smiles:

NCCN(CCN)CCNC(=O)Cc1cn(C2CC(O)C(COP(=O)(O)OC3CC(n4cc(CC(=O)NCCN(CCN)CCN)c(=O)[nH]c4=O)OC3COP(=O)(O)O)O2)c(=O)[nH]c1=O

HBA:	29	RingCount:	4
HBD:	16	FractionCSP3:	0.71
AlogP:	-6.61	Num_rotatable_bonds:	28
MolWt:	970.87	Num_heavy_atoms:	65
TPSA:	439.69	NumAromaticRings:	2