GD001060

Name:

None

Formula:

C194H249O118N67P20S20

Smiles:

Cc1cn([C@@H]2C[C@H](OP(O)(O)=S)[C@H](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]7C[C@H](n8cc(C)c(=O)[nH]c8=O)O[C@H]7COP(O)(=S)O[C@@H]7[C@H](COP(O)(=S)O[C@@H]8[C@H](COP(O)(=S)O[C@@H]9C[C@H](n%10cc(C)c(=O)[nH]c%10=O)O[C@H]9COP(O)(=S)O[C@@H]9C[C@H](n%10cc(C)c(=O)[nH]c%10=O)O[C@H]9COP(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](COP(O)(=S)O[C@@H]%13C[C@H](n%14cc(C)c(=O)[nH]c%14=O)O[C@H]%13COP(O)(=S)O[C@@H]%13[C@H](COP(O)(=S)O[C@@H]%14[C@H](COP(O)(=S)O[C@@H]%15[C@H](COP(O)(=S)O[C@@H]%16C[C@H](n%17cc(C)c(=O)[nH]c%17=O)O[C@H]%16CO)O[C@H](n%16ccc(N)nc%16=O)[C@H]%15O)O[C@H](n%15ccc(N)nc%15=O)[C@H]%14O)O[C@H](n%14cnc%15c(N)ncnc%15%14)[C@H]%13O)O[C@H](n%13cnc%14c(=O)[nH]c(N)nc%14%13)[C@H]%12O)O[C@H](n%12cnc%13c(N)ncnc%13%12)[C@H]%11O)O[C@H](n%11ccc(N)nc%11=O)[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](n8ccc(N)nc8=O)[C@H]7O)O[C@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H]6O)O[C@H](n6cnc7c(N)ncnc76)[C@H]5O)O[C@H](n5ccc(N)nc5=O)[C@H]4O)O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H]3O)O2)c(=O)[nH]c1=O

Aglycone:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO.COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(O)=S.COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(O)=S.COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(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(OP(O)(O)=S)C(COP(O)(=S)OC3CC(n4cc(C)c(=O)[nH]c4=O)OC3COP(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.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.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O

Other Identifiers

• CHEMBL1255952

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

AD00206

Formula: CH5O3PS

Smiles:

COP(O)(O)=S

HBA:	3	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	-0.16	Num_rotatable_bonds:	1
MolWt:	128.09	Num_heavy_atoms:	6
TPSA:	49.69	NumAromaticRings:	0

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

AD01103

Formula: C11H17O7N2PS

Smiles:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO

HBA:	9	RingCount:	2
HBD:	3	FractionCSP3:	0.64
AlogP:	-0.63	Num_rotatable_bonds:	5
MolWt:	352.31	Num_heavy_atoms:	22
TPSA:	123.01	NumAromaticRings:	1

AD01104

Formula: C21H31O15N4P3S3

Smiles:

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

HBA:	19	RingCount:	4
HBD:	6	FractionCSP3:	0.62
AlogP:	-0.63	Num_rotatable_bonds:	13
MolWt:	768.62	Num_heavy_atoms:	46
TPSA:	255.25	NumAromaticRings:	2

AD01105

Formula: C11H18O9N2P2S2

Smiles:

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

HBA:	11	RingCount:	2
HBD:	4	FractionCSP3:	0.64
AlogP:	-0.39	Num_rotatable_bonds:	7
MolWt:	448.35	Num_heavy_atoms:	26
TPSA:	152.47	NumAromaticRings:	1

AD01106

Formula: C20H29O15N4P3S3

Smiles:

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

HBA:	19	RingCount:	4
HBD:	7	FractionCSP3:	0.6
AlogP:	-1.28	Num_rotatable_bonds:	12
MolWt:	754.59	Num_heavy_atoms:	45
TPSA:	266.25	NumAromaticRings:	2