GD025405

Name:

None

Formula:

C143H184O87N48P14S13

Smiles:

Cc1cn([C@H]2O[C@]3(COP(O)(=S)O[C@@H]4[C@H]5O[C@@H](C)[C@@]4(COP(O)(=S)O[C@@H]4C[C@@H](n6cc(C)c(=O)[nH]c6=O)O[C@H]4COP(O)(=S)O[C@H]4[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](COP(O)(=S)O[C@@H]%14[C@@H]%15O[C@@H](C)[C@@]%14(COP(O)(=S)O[C@@H]%14[C@@H]%16O[C@H](C)[C@@]%14(COP(=O)(O)O)O[C@H]%16n%14ccc(=O)[nH]c%14=O)O[C@H]%15n%14cc(C)c(N)nc%14=O)O[C@H](n%14ccc(N)nc%14=O)[C@@H]%13O)O[C@H](n%13cnc%14c(=O)[nH]c(N)nc%14%13)[C@@H]%12O)O[C@H](n%12cnc%13c(=O)[nH]c(N)nc%13%12)[C@@H]%11O)O[C@H](n%11cc(C)c(=O)[nH]c%11=O)[C@@H]%10O)O[C@H](n%10ccc(N)nc%10=O)[C@@H]9O)O[C@H](n9cnc%10c(N)ncnc%109)[C@@H]8O)O[C@H](n8ccc(N)nc8=O)[C@@H]7O)O[C@H](n7cnc8c(=O)[nH]c(N)nc87)[C@@H]6O)O[C@H](n6cnc7c6N=CNC7N)[C@@H]4O)O[C@@H]5n4ccc(=O)[nH]c4=O)[C@H](C)O[C@@H]2[C@H]3O)c(=O)nc1N

Aglycone:

COP(O)(=S)OC1C2OC(C)C1(COP(O)(=S)OC1C3OC(C)C1(COP(=O)(O)O)OC3n1ccc(=O)[nH]c1=O)OC2n1cc(C)c(N)nc1=O.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.Cc1c[nH]c(=O)[nH]c1=O.Cc1cn(C2OC3(COP(O)(=S)OC4C5OC(C)C4(COP(O)(=S)OC4CC(n6cc(C)c(=O)[nH]c6=O)OC4COP(O)(O)=S)OC5n4ccc(=O)[nH]c4=O)C(C)OC2C3O)c(=O)nc1N.NC1NC=NC2=C1N=C[N]2.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.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

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)C(O)O1.OCC1OC(O)C(O)O1

Other Identifiers

• CHEMBL530566

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

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

AD00206

Formula: CH5O3PS

Smiles:

COP(O)(O)=S

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.16	Num_rotatable_bonds:	1
MolWt:	128.09	Num_heavy_atoms:	6
TPSA:	49.69	NumAromaticRings:	0

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

AD01116

Formula: C33H44O20N7P3S3

Smiles:

Cc1cn(C2OC3(COP(O)(=S)OC4C5OC(C)C4(COP(O)(=S)OC4CC(n6cc(C)c(=O)[nH]c6=O)OC4COP(O)(O)=S)OC5n4ccc(=O)[nH]c4=O)C(C)OC2C3O)c(=O)nc1N

HBA:	27	RingCount:	8
HBD:	9	FractionCSP3:	0.64
AlogP:	-2.24	Num_rotatable_bonds:	16
MolWt:	1047.87	Num_heavy_atoms:	66
TPSA:	364.08	NumAromaticRings:	3

AD01117

Formula: C5H6N5

Smiles:

NC1NC=NC2=C1N=C[N]2

HBA:	5	RingCount:	2
HBD:	3	FractionCSP3:	0.2
AlogP:	-1.28	Num_rotatable_bonds:	0
MolWt:	136.14	Num_heavy_atoms:	10
TPSA:	76.87	NumAromaticRings:	0

AD16849

Formula: C24H34O17N5P3S2

Smiles:

COP(O)(=S)OC1C2OC(C)C1(COP(O)(=S)OC1C3OC(C)C1(COP(=O)(O)O)OC3n1ccc(=O)[nH]c1=O)OC2n1cc(C)c(N)nc1=O

HBA:	22	RingCount:	6
HBD:	7	FractionCSP3:	0.67
AlogP:	-1.23	Num_rotatable_bonds:	13
MolWt:	821.61	Num_heavy_atoms:	51
TPSA:	296.83	NumAromaticRings:	2