GD022388

Name:

None

Formula:

C198H253O148N69P20

Smiles:

Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O[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]6C[C@H](n7cnc8c(N)ncnc87)O[C@H]6COP(=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%10cnc%11c(=O)[nH]c(N)nc%11%10)O[C@H]9COP(=O)(O)O[C@@H]9[C@H](COP(=O)(O)O[C@@H]%10[C@H](COP(=O)(O)O[C@@H]%11[C@H](COP(=O)(O)O[C@@H]%12[C@H](COP(=O)(O)O[C@@H]%13[C@H](COP(=O)(O)O[C@@H]%14[C@H](COP(=O)(O)O[C@@H]%15[C@H](COP(=O)(O)O[C@@H]%16C[C@H](n%17ccc(=O)[nH]c%17=O)O[C@H]%16COP(=O)(O)O[C@@H]%16[C@H](COP(=O)(O)O[C@@H]%17[C@H](COP(=O)(O)O[C@@H]%18[C@H](COP(=O)(O)O[C@@H]%19[C@H](CO)O[C@H](n%20cnc%21c(=O)[nH]c(N)nc%21%20)[C@H]%19O)O[C@H](n%19cnc%20c(=O)[nH]c(N)nc%20%19)[C@H]%18O)O[C@H](n%18ccc(=O)[nH]c%18=O)[C@H]%17O)O[C@H](n%17cnc%18c(=O)[nH]c(N)nc%18%17)[C@H]%16O)O[C@H](n%16ccc(=O)[nH]c%16=O)[C@H]%15O)O[C@H](n%15cnc%16c(=O)[nH]c(N)nc%16%15)[C@H]%14O)O[C@H](n%14ccc(=O)[nH]c%14=O)[C@H]%13O)O[C@H](n%13ccc(N)nc%13=O)[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%10ccc(N)nc%10=O)[C@H]9O)O[C@H](N9CC=C(N)NC9=O)[C@H]8O)O[C@H](n8ccc(=O)[nH]c8=O)[C@H]7O)O[C@H](N7CC=C(N)NC7=O)[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](n4cc(C)c(=O)[nH]c4=O)[C@H]3O)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)OC1CC(n2ccc(=O)[nH]c2=O)OC1COP(=O)(O)O.COP(=O)(O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)O.COP(=O)(O)OC1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(O)O.Cc1c[nH]c(=O)[nH]c1=O.Cc1cn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]c1=O.NC1=CCNC(=O)N1.NC1=CCNC(=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.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:

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

Other Identifiers

• CHEMBL2368930

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

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

AD01959

Formula: C10H15O8N2P

Smiles:

Cc1cn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]c1=O

HBA:	10	RingCount:	2
HBD:	4	FractionCSP3:	0.6
AlogP:	-1.4	Num_rotatable_bonds:	4
MolWt:	322.21	Num_heavy_atoms:	21
TPSA:	151.08	NumAromaticRings:	1

AD05210

Formula: C11H17O10N5P2

Smiles:

COP(=O)(O)OC1CC(n2cnc3c(=O)[nH]c(N)nc32)OC1COP(=O)(O)O

HBA:	15	RingCount:	3
HBD:	6	FractionCSP3:	0.55
AlogP:	-0.77	Num_rotatable_bonds:	7
MolWt:	441.23	Num_heavy_atoms:	28
TPSA:	221.34	NumAromaticRings:	2

AD05211

Formula: C4H7ON3

Smiles:

NC1=CCNC(=O)N1

HBA:	4	RingCount:	1
HBD:	4	FractionCSP3:	0.25
AlogP:	-0.9	Num_rotatable_bonds:	0
MolWt:	113.12	Num_heavy_atoms:	8
TPSA:	67.15	NumAromaticRings:	0

AD05213

Formula: C11H17O9N5P2

Smiles:

COP(=O)(O)OC1CC(n2cnc3c(N)ncnc32)OC1COP(=O)(O)O

HBA:	14	RingCount:	3
HBD:	5	FractionCSP3:	0.55
AlogP:	-0.06	Num_rotatable_bonds:	7
MolWt:	425.23	Num_heavy_atoms:	27
TPSA:	201.37	NumAromaticRings:	2

AD08696

Formula: C10H16O11N2P2

Smiles:

COP(=O)(O)OC1CC(n2ccc(=O)[nH]c2=O)OC1COP(=O)(O)O

HBA:	13	RingCount:	2
HBD:	4	FractionCSP3:	0.6
AlogP:	-0.93	Num_rotatable_bonds:	7
MolWt:	402.19	Num_heavy_atoms:	25
TPSA:	186.61	NumAromaticRings:	1