GD030068

Name:

None

Formula:

C141H169O90N36P11SBr4

Smiles:

CO[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H](COP(=O)(O)O[C@@H]2[C@H](COP(=O)(O)O[C@@H]3[C@H](COP(=O)(O)O[C@@H]4[C@H](CO)O[C@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4OC)O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H]3OC)O[C@H](n3ccc(=O)[nH]c3=O)[C@H]2OC)[C@H]1OP(=O)(O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](OC)[C@H]1OP(=O)(O)OC[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](OC)[C@H]1OP(=O)(O)OCCCCCCNC(=S)Nc1ccc(-c2c3cc(Br)c(=O)c(Br)c-3oc3c(Br)c(O)c(Br)cc23)c(C(=O)O)c1

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.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.O=C(O)c1cc(NC(=S)NCCCCCCOP(=O)(O)O)ccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:

COC1C(O)OC(CO)C1O.COC1OC(CO)OC1O.COC1OC(CO)OC1O.COC1OC(CO)OC1O.COC1OC(CO)OC1O.COC1OC(CO)OC1O.COC1OC(CO)OC1O.COC1OC(CO)OC1O.COC1OC(CO)OC1O.COC1OC(CO)OC1O.COC1OC(CO)OC1O

Other Identifiers

• CHEMBL2012378

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

AD00106

Formula: C4H4O2N2

Smiles:

O=c1cc[nH]c(=O)[nH]1

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.94	Num_rotatable_bonds:	0
MolWt:	112.09	Num_heavy_atoms:	8
TPSA:	65.72	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

AD19480

Formula: C27H23O9N2PSBr4

Smiles:

O=C(O)c1cc(NC(=S)NCCCCCCOP(=O)(O)O)ccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12

HBA:	11	RingCount:	4
HBD:	6	FractionCSP3:	0.22
AlogP:	7.97	Num_rotatable_bonds:	11
MolWt:	902.14	Num_heavy_atoms:	44
TPSA:	178.56	NumAromaticRings:	2