GD011626

Name:

MIPOMERSEN SODIUM

Formula:

C230H305O122N67P19S19

Smiles:

COCCO[C@@H]1[C@@H](n2cc(C)c(N)nc2=O)O[C@@H](COP(=O)([O-])S[C@H]2[C@H](COP(=O)([O-])S[C@@H]3C[C@H](n4cc(C)c(N)nc4=O)O[C@H]3COP(=O)([O-])S[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@H]3COP(=O)([O-])S[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@H]3COP(=O)([O-])S[C@@H]3C[C@H](n4cc(C)c(N)nc4=O)O[C@H]3COP(=O)([O-])S[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3COP(=O)([O-])S[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@H]3COP(=O)([O-])S[C@@H]3C[C@H](n4cc(C)c(N)nc4=O)O[C@H]3COP(=O)([O-])S[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@H]3COP(=O)([O-])S[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3COP(=O)([O-])S[C@@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@H]3COP(=O)([O-])S[C@H]3[C@H](COP(=O)([O-])S[C@H]4[C@H](COP(=O)([O-])S[C@H]5[C@H](COP(=O)([O-])S[C@H]6[C@H](COP(=O)([O-])S[C@H]7[C@H](CO)O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)[C@H]7OCCOC)O[C@@H](n7cc(C)c(N)nc7=O)[C@H]6OCCOC)O[C@@H](n6cc(C)c(N)nc6=O)[C@H]5OCCOC)O[C@@H](n5cc(C)c(=O)[nH]c5=O)[C@H]4OCCOC)O[C@@H](n4cc(C)c(N)nc4=O)[C@H]3OCCOC)O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]2OCCOC)[C@H]1SP(=O)([O-])OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](OCCOC)[C@@H]1SP(=O)([O-])OC[C@@H]1O[C@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)[C@@H]1SP(=O)([O-])OC[C@@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@H](OCCOC)[C@@H]1O

Aglycone:

COCCO.COCCOC1C(SP(=O)([O-])OC)C(COP(=O)([O-])SC2C(COP(=O)([O-])SC3C(COP(=O)([O-])SC4C(COP(=O)([O-])SC5CC(n6cc(C)c(N)nc6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(=O)[nH]c6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(=O)[nH]c6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(N)nc6=O)OC5COP(=O)([O-])SC5CC(n6cnc7c(=O)[nH]c(N)nc76)OC5COP(=O)([O-])SC5CC(n6cc(C)c(=O)[nH]c6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(N)nc6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(=O)[nH]c6=O)OC5COP(=O)([O-])SC5CC(n6cnc7c(=O)[nH]c(N)nc76)OC5COP(=O)([O-])SC5CC(n6cnc7c(N)ncnc76)OC5COP(=O)([O-])SC5C(COP(=O)([O-])SC6C(COP(=O)([O-])SC7C(COP(=O)([O-])SC8C(COP(=O)([O-])SC9C(CO)OC(n%10cnc%11c(=O)[nH]c(N)nc%11%10)C9OCCOC)OC(n9cc(C)c(N)nc9=O)C8OCCOC)OC(n8cc(C)c(N)nc8=O)C7OCCOC)OC(n7cc(C)c(=O)[nH]c7=O)C6OCCOC)OC(n6cc(C)c(N)nc6=O)C5OCCOC)OC(n5cnc6c(=O)[nH]c(N)nc65)C4OCCOC)OC(n4cc(C)c(N)nc4=O)C3OCCOC)OC(n3cnc4c(N)ncnc43)C2OCCOC)OC1n1cc(C)c(N)nc1=O.Cc1c[nH]c(=O)nc1N

Sugarmoiety:

OC1OC(O)C(O)C1O

Other Identifiers

• CHEMBL502097

AD00384

Formula: C3H8O2

Smiles:

COCCO

HBA:	2	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	-0.37	Num_rotatable_bonds:	2
MolWt:	76.09	Num_heavy_atoms:	5
TPSA:	29.46	NumAromaticRings:	0

AD01886

Formula: C5H7ON3

Smiles:

Cc1c[nH]c(=O)nc1N

HBA:	4	RingCount:	1
HBD:	3	FractionCSP3:	0.2
AlogP:	-0.34	Num_rotatable_bonds:	0
MolWt:	125.13	Num_heavy_atoms:	9
TPSA:	71.77	NumAromaticRings:	1

AD08863

Formula: C218H288O117N64P19S19

Smiles:

COCCOC1C(SP(=O)([O-])OC)C(COP(=O)([O-])SC2C(COP(=O)([O-])SC3C(COP(=O)([O-])SC4C(COP(=O)([O-])SC5CC(n6cc(C)c(N)nc6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(=O)[nH]c6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(=O)[nH]c6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(N)nc6=O)OC5COP(=O)([O-])SC5CC(n6cnc7c(=O)[nH]c(N)nc76)OC5COP(=O)([O-])SC5CC(n6cc(C)c(=O)[nH]c6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(N)nc6=O)OC5COP(=O)([O-])SC5CC(n6cc(C)c(=O)[nH]c6=O)OC5COP(=O)([O-])SC5CC(n6cnc7c(=O)[nH]c(N)nc76)OC5COP(=O)([O-])SC5CC(n6cnc7c(N)ncnc76)OC5COP(=O)([O-])SC5C(COP(=O)([O-])SC6C(COP(=O)([O-])SC7C(COP(=O)([O-])SC8C(COP(=O)([O-])SC9C(CO)OC(n%10cnc%11c(=O)[nH]c(N)nc%11%10)C9OCCOC)OC(n9cc(C)c(N)nc9=O)C8OCCOC)OC(n8cc(C)c(N)nc8=O)C7OCCOC)OC(n7cc(C)c(=O)[nH]c7=O)C6OCCOC)OC(n6cc(C)c(N)nc6=O)C5OCCOC)OC(n5cnc6c(=O)[nH]c(N)nc65)C4OCCOC)OC(n4cc(C)c(N)nc4=O)C3OCCOC)OC(n3cnc4c(N)ncnc43)C2OCCOC)OC1n1cc(C)c(N)nc1=O

HBA:	181	RingCount:	44
HBD:	38	FractionCSP3:	0.62
AlogP:	-5.83	Num_rotatable_bonds:	149
MolWt:	6874.81	Num_heavy_atoms:	437
TPSA:	2558.76	NumAromaticRings:	25