GD024700

Name:

None

Formula:

C212H262O132N76P14S

Smiles:

CC(OC(=O)NCCCCCCOC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@H]1OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@H]1O)c1cc(CN2C(=O)CC(SCCCO[C@@H]3[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](COP(=O)(O)O[C@@H]8[C@H](COP(=O)(O)O[C@@H]9[C@H](COP(=O)(O)O[C@@H]%10[C@H](CO[C@@H]%11[C@H](CO[C@@H]%12[C@H](CO)O[C@H](n%13cnc%14c(=O)[nH]c(N)nc%14%13)[C@H]%12O)O[C@H](n%12ccc(N)nc%12=O)[C@H]%11O)O[C@H](n%11ccc(N)nc%11=O)[C@H]%10O)O[C@H](n%10cnc%11c(N)ncnc%11%10)[C@H]9O)O[C@H](n9ccc(=O)[nH]c9=O)[C@H]8O)O[C@H](n8cnc9c(=O)[nH]c(N)nc98)[C@H]7O)O[C@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H]6O)O[C@H](n6ccc(=O)[nH]c6=O)[C@H]5O)O[C@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4O)O[C@H](n4ccc(=O)[nH]c4=O)[C@H]3O)C2=O)ccc1[N+](=O)[O-]

Aglycone:

COCCCCCCNC(=O)OC(C)c1cc(CN2C(=O)CC(SCCCO)C2=O)ccc1[N+](=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.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.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.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:

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)C1OCC1OC(O)C(O)C1OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1OCC1OC(O)C(O)C1OCC1OC(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

Other Identifiers

• CHEMBL500982

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

AD15615

Formula: C24H35O8N3S

Smiles:

COCCCCCCNC(=O)OC(C)c1cc(CN2C(=O)CC(SCCCO)C2=O)ccc1[N+](=O)[O-]

HBA:	11	RingCount:	2
HBD:	2	FractionCSP3:	0.62
AlogP:	3.33	Num_rotatable_bonds:	16
MolWt:	525.62	Num_heavy_atoms:	36
TPSA:	148.31	NumAromaticRings:	1