GD035498

Name:

None

Formula:

C146H185O89N50P13S13

Smiles:

COC[C@@H]1O[C@@H]2[C@H](OP(O)(=S)OC[C@@]34O[C@H](n5ccc(=O)[nH]c5=O)[C@H](O[C@H]3COC)[C@H]4O)[C@@]1(COP(O)(=S)O[C@@H]1[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)OC[C@@]%12%13O[C@H](n%14ccc(N)nc%14=O)[C@H](O[C@H]%12COC)[C@H]%13OP(O)(=S)OC[C@@]%12%13O[C@H](n%14ccc(=O)[nH]c%14=O)[C@H](O[C@H]%12COC)[C@H]%13O)O[C@H](n%12cnc%13c(N)ncnc%13%12)[C@H]%11O)O[C@H](n%11cc(C)c(=O)[nH]c%11=O)[C@H]%10O)O[C@H](n%10cnc%11c(=O)[nH]c(N)nc%11%10)[C@H]9O)O[C@H](n9cnc%10c(=O)[nH]c(N)nc%109)[C@H]8O)O[C@H](n8ccc(N)nc8=O)[C@H]7O)O[C@H](n7cc(C)c(=O)[nH]c7=O)[C@H]6O)O[C@H](n6cnc7c(=O)[nH]c(N)nc76)[C@H]5O)O[C@H](n5ccc(N)nc5=O)[C@H]4O)O[C@H](n4cnc5c(N)ncnc54)[C@H]3O)O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[C@H]1O)O[C@H]2n1ccc(N)nc1=O

Aglycone:

COCC1OC2C(n3ccc(=O)[nH]c3=O)OC1(COP(O)(=S)OC1C3OC(COC)C1(COP(O)(=S)OC)OC3n1ccc(N)nc1=O)C2O.COCC1OC2C(n3ccc(=O)[nH]c3=O)OC1(COP(O)(=S)OC1C3OC(COC)C1(COP(O)(O)=S)OC3n1ccc(N)nc1=O)C2O.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.Cc1c[nH]c(=O)[nH]c1=O.Cc1c[nH]c(=O)[nH]c1=O.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

Sugarmoiety:

OC1OC(O)C(O)O1.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

Other Identifiers

• CHEMBL527661

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

AD00276

Formula: C5H6O2N2

Smiles:

Cc1c[nH]c(=O)[nH]c1=O

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.2
AlogP:	-0.63	Num_rotatable_bonds:	0
MolWt:	126.11	Num_heavy_atoms:	9
TPSA:	65.72	NumAromaticRings:	1

AD08603

Formula: C25H35O16N5P2S2

Smiles:

COCC1OC2C(n3ccc(=O)[nH]c3=O)OC1(COP(O)(=S)OC1C3OC(COC)C1(COP(O)(=S)OC)OC3n1ccc(N)nc1=O)C2O

HBA:	21	RingCount:	6
HBD:	6	FractionCSP3:	0.68
AlogP:	-2.4	Num_rotatable_bonds:	15
MolWt:	787.66	Num_heavy_atoms:	50
TPSA:	268.76	NumAromaticRings:	2

AD08604

Formula: C24H33O16N5P2S2

Smiles:

COCC1OC2C(n3ccc(=O)[nH]c3=O)OC1(COP(O)(=S)OC1C3OC(COC)C1(COP(O)(O)=S)OC3n1ccc(N)nc1=O)C2O

HBA:	21	RingCount:	6
HBD:	7	FractionCSP3:	0.67
AlogP:	-3.06	Num_rotatable_bonds:	14
MolWt:	773.63	Num_heavy_atoms:	49
TPSA:	279.76	NumAromaticRings:	2