GD022386

Name:

None

Formula:

C199H275O126N72P17

Smiles:

Cc1cn([C@@H]2C[C@H](OP(=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](n4ccc(=O)[nH]c4=O)[C@H](NCCCNCCCCNCCCN)[C@H]3O)[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]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]%10C[C@H](n%11cc(C)c(=O)[nH]c%11=O)O[C@H]%10COP(=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]%16[C@H](CO)O[C@H](n%17ccc(=O)[nH]c%17=O)[C@H]%16NCCCNCCCCNCCCN)O[C@H](n%16cnc%17c(N)ncnc%17%16)[C@H]%15O)O[C@H](n%15ccc(N)nc%15=O)[C@H]%14O)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%12ccc(N)nc%12=O)[C@H]%11O)O[C@H](n%11cnc%12c(=O)[nH]c(N)nc%12%11)[C@H]%10O)O[C@H](n%10cnc%11c(=O)[nH]c(N)nc%11%10)[C@H]9O)O[C@H](n9ccc(N)nc9=O)[C@H]8O)O[C@H](n8cnc9c(=O)[nH]c(N)nc98)[C@H]7O)O[C@H](n7cnc8c(N9C[C@H](CO)O[C@H]9n9cc(C)c(=O)[nH]c9=O)ncnc87)[C@H]6O)O[C@H](n6ccc(N)nc6=O)[C@H]5O)O[C@H](n5ccc(N)nc5=O)[C@H]4O)O[C@H](n4ccc(N)nc4=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)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1NCCCNCCCCNCCCN.COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.Cc1cn(C2OC(CO)CN2c2ncnc3c2N=C[N]3)c(=O)[nH]c1=O.NCCCNCCCCNCCCNC1C(O)C(COP(=O)(O)O)OC1n1ccc(=O)[nH]c1=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.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.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

OC1OC(O)C(O)C1O.OC1OC(O)C(O)O1.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.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.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1.OCC1OC(O)C(O)O1

Other Identifiers

• CHEMBL1162448

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

AD01892

Formula: C11H18O11N2P2

Smiles:

COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O

HBA:	13	RingCount:	2
HBD:	4	FractionCSP3:	0.64
AlogP:	-0.63	Num_rotatable_bonds:	7
MolWt:	416.22	Num_heavy_atoms:	26
TPSA:	186.61	NumAromaticRings:	1

AD12710

Formula: C19H37O8N6P

Smiles:

NCCCNCCCCNCCCNC1C(O)C(COP(=O)(O)O)OC1n1ccc(=O)[nH]c1=O

HBA:	14	RingCount:	2
HBD:	9	FractionCSP3:	0.79
AlogP:	-2.44	Num_rotatable_bonds:	17
MolWt:	508.51	Num_heavy_atoms:	34
TPSA:	213.19	NumAromaticRings:	1

AD15180

Formula: C20H39O8N6P

Smiles:

COP(=O)(O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1NCCCNCCCCNCCCN

HBA:	14	RingCount:	2
HBD:	8	FractionCSP3:	0.8
AlogP:	-1.79	Num_rotatable_bonds:	18
MolWt:	522.54	Num_heavy_atoms:	35
TPSA:	202.19	NumAromaticRings:	1

AD15181

Formula: C14H14O4N7

Smiles:

Cc1cn(C2OC(CO)CN2c2ncnc3c2N=C[N]3)c(=O)[nH]c1=O

HBA:	11	RingCount:	4
HBD:	2	FractionCSP3:	0.36
AlogP:	-1.1	Num_rotatable_bonds:	3
MolWt:	344.31	Num_heavy_atoms:	25
TPSA:	139.8	NumAromaticRings:	2