GD006813

Name:

None

Formula:

C219H286O137N79P21S

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](n3cnc4c(=O)[nH]c(N)nc43)[C@H](O)[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(=O)[nH]c(N)nc43)[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](n3cnc4c(N)ncnc43)[C@H](O)[C@H]2OP(=O)(O)OC[C@@H]2O[C@H](n3cnc4c(N)ncnc43)[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(CCC#N)N(C(C)C)C(C)C)[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]2[C@H](COP(=O)(O)O[C@@H]3[C@H](COP(=O)(O)O[C@@H]4C[C@H](n5cc(C)c(=O)[nH]c5=O)O[C@H]4COP(=O)(O)O[C@@H]4[C@H](COP(=O)(O)O[C@@H]5[C@H](COP(=O)(O)O[C@@H]6[C@H](COP(=O)(O)O[C@@H]7[C@H](COP(=O)(O)O[C@@H]8[C@H](COP(=O)(O)O[C@@H]9C[C@H](n%10cc(C)c(=O)[nH]c%10=O)O[C@H]9COP(=O)(O)O[C@@H]9[C@H](CO)O[C@H](n%10cnc%11c(N)ncnc%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](n7ccc(N)nc7=O)[C@H]6O)O[C@H](n6ccc(N)nc6=O)[C@H]5O)O[C@H](n5cnc6c(N)ncnc65)[C@H]4O)O[C@H](n4cnc5c(N)ncnc54)[C@H]3O)O[C@H](n3ccc(N)nc3=O)[C@H]2O)O1

Aglycone:

COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.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)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)O.Cc1cn(C2CC(OP(CCC#N)N(C(C)C)C(C)C)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.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.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

OC1OC(O)C(O)O1.OC1OC(O)C(O)O1.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O.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

Other Identifiers

• CHEMBL1094573

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

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

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

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

AD05595

Formula: C46H66O30N11P5S

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)O

HBA:	41	RingCount:	9
HBD:	11	FractionCSP3:	0.63
AlogP:	0.05	Num_rotatable_bonds:	30
MolWt:	1440.02	Num_heavy_atoms:	93
TPSA:	560.92	NumAromaticRings:	5

AD05596

Formula: C19H32O8N4P2

Smiles:

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

HBA:	12	RingCount:	2
HBD:	3	FractionCSP3:	0.74
AlogP:	1.97	Num_rotatable_bonds:	11
MolWt:	506.43	Num_heavy_atoms:	33
TPSA:	167.11	NumAromaticRings:	1