GD009866

Name:

None

Formula:

C160H214O111N40P16S

Smiles:

CSCCc1nc(N)nc2c1ncn2CC[C@@H]1C[C@H](OP(=O)(O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3ccc(N)nc3=O)[C@H](O)[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@H]2OP(=O)(O)O)[C@H](COP(=O)(O)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2COP(=O)(O)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2COP(=O)(O)O[C@@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@H]2COP(=O)(O)O[C@@H]2[C@H](CO)O[C@H](n3ccc(N)nc3=O)[C@H]2O)O1

Aglycone:

COP(=O)(O)O.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)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(CCn2cnc3c(CCSC)nc(N)nc32)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=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)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.Cc1cn(C2CC(OP(=O)(O)O)C(COP(=O)(O)O)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

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)C1O

Other Identifiers

• CHEMBL1099236

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

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

AD07696

Formula: C66H92O44N15P7S

Smiles:

COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(CCn2cnc3c(CCSC)nc(N)nc32)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O

HBA:	59	RingCount:	13
HBD:	15	FractionCSP3:	0.62
AlogP:	-0.66	Num_rotatable_bonds:	42
MolWt:	2048.41	Num_heavy_atoms:	133
TPSA:	800.62	NumAromaticRings:	7

AD07697

Formula: C31H44O25N6P4

Smiles:

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

HBA:	31	RingCount:	6
HBD:	8	FractionCSP3:	0.61
AlogP:	-1.33	Num_rotatable_bonds:	19
MolWt:	1024.61	Num_heavy_atoms:	66
TPSA:	426.31	NumAromaticRings:	3

AD07698

Formula: C10H16O11N2P2

Smiles:

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

HBA:	13	RingCount:	2
HBD:	5	FractionCSP3:	0.6
AlogP:	-1.28	Num_rotatable_bonds:	6
MolWt:	402.19	Num_heavy_atoms:	25
TPSA:	197.61	NumAromaticRings:	1