GD001938

Name:

None

Formula:

C221H307O122N64P19S19

Smiles:

COCCO[C@@H]1[C@@H](n2cc(C)c(N)nc2=O)O[C@@H](CO)[C@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OP(O)(=S)OC[C@@H]1O[C@H](n2cc(C)c(N)nc2=O)[C@@H](OCCOC)[C@@H]1OP(O)(=S)OC[C@@H]1O[C@@H](n2cc(C)c(N)nc2=O)[C@H](OCCOC)[C@@H]1O

Aglycone:

COCCO.COCCO.COCCO.COCCO.COCCO.COCCO.COCCO.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)(=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)(=S)OC1CC(n2cc(C)c(N)nc2=O)OC1COP(O)(=S)OC1CC(n2cc(C)c(N)nc2=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.Cc1c[nH]c(=O)nc1N.Cc1c[nH]c(=O)nc1N.Cc1c[nH]c(=O)nc1N.Cc1c[nH]c(=O)nc1N.Cc1c[nH]c(=O)nc1N.Cc1c[nH]c(=O)nc1N.Cc1c[nH]c(=O)nc1N.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:

COCCOC1C(O)OC(O)C1O.COCCOC1C(O)OC(O)C1O.COCCOC1C(O)OC(O)C1O.COCCOC1C(O)OC(O)C1O.COCO.COCO.COCO.OC(O)C(O)O.OC(O)O.OC(O)O.OC(O)O.OC(O)O.OC1OC(O)C(O)C1O.OCC(O)C(O)O.OCC(O)O

Other Identifiers

• CHEMBL1093293

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

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

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

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

AD01885

Formula: C31H46O19N8P4S4

Smiles:

COP(O)(=S)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(O)(=S)OC1CC(n2cc(C)c(N)nc2=O)OC1COP(O)(=S)OC1CC(n2cc(C)c(N)nc2=O)OC1COP(O)(O)=S

HBA:	27	RingCount:	6
HBD:	10	FractionCSP3:	0.61
AlogP:	-0.29	Num_rotatable_bonds:	19
MolWt:	1086.91	Num_heavy_atoms:	66
TPSA:	370.13	NumAromaticRings:	3

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