GD002993

Name:

None

Formula:

C213H273O123N84P21S21

Smiles:

Cc1cn([C@@H]2C[C@H](OCC(O)COP(=O)(S)O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@H]3COP(=O)(S)O[C@@H]3[C@H](COP(=O)(S)O[C@@H]4[C@H](COP(=O)(S)O[C@@H]5[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](CO)O[C@H](n%13cnc%14c(N)ncnc%14%13)[C@H]%12O)O[C@H](n%12ccc(N)nc%12=O)[C@H]%11O)O[C@H](n%11cnc%12c(N)ncnc%12%11)[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](n7ccc(N)nc7=O)[C@H]6O)O[C@H](n6cnc7c(N)ncnc76)[C@H]5O)O[C@H](n5cnc6c(N)ncnc65)[C@H]4O)O[C@H](n4ccc(N)nc4=O)[C@H]3O)[C@H](COP(=O)(S)O[C@@H]3[C@H](COP(=O)(S)O[C@@H]4[C@H](COP(=O)(S)O[C@@H]5[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](CO)O[C@H](n%13cnc%14c(N)ncnc%14%13)[C@H]%12O)O[C@H](n%12ccc(N)nc%12=O)[C@H]%11O)O[C@H](n%11cnc%12c(N)ncnc%12%11)[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](n7ccc(N)nc7=O)[C@H]6O)O[C@H](n6cnc7c(N)ncnc76)[C@H]5O)O[C@H](n5cnc6c(N)ncnc65)[C@H]4O)O[C@H](n4ccc(N)nc4=O)[C@H]3O)O2)c(=O)[nH]c1=O

Aglycone:

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.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.COP(=O)(O)S.COP(=O)(O)S.Cc1cn(C2CC(OCC(O)COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)S)C(COP(=O)(O)S)O2)c(=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.Nc1cc[nH]c(=O)n1.Nc1cc[nH]c(=O)n1.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

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.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

• CHEMBL1096344

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

AD00655

Formula: CH5O3PS

Smiles:

COP(=O)(O)S

HBA:	3	RingCount:	0
HBD:	1	FractionCSP3:	1.0
AlogP:	0.66	Num_rotatable_bonds:	1
MolWt:	128.09	Num_heavy_atoms:	6
TPSA:	46.53	NumAromaticRings:	0

AD02775

Formula: C23H35O17N4P3S3

Smiles:

Cc1cn(C2CC(OCC(O)COP(=O)(S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(=O)(O)S)C(COP(=O)(O)S)O2)c(=O)[nH]c1=O

HBA:	21	RingCount:	4
HBD:	5	FractionCSP3:	0.65
AlogP:	0.56	Num_rotatable_bonds:	16
MolWt:	828.67	Num_heavy_atoms:	50
TPSA:	286.23	NumAromaticRings:	2