GD039583

Name:

2-amino-9-[(2r,3r,4s,5r)-5-({[(r)-{[(r)-{[(s)-({(2r,3r,4r,5r)-3-{[(r)-{[(2r,3r,4r,5r)-3-{[(s)-{[(2r,3r,4r,5r)-5-(4-amino-2-oxopyrimidin-1(2h)-yl)-3-{[(s)-hydroxy{[(2r,3r,4r,5r)-3-hydroxy-4-methoxy-5-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)tetrahydrofuran-2-yl]methoxy}phosphoryl]oxy}-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-(6-amino-9h-purin-9-yl)-4-methoxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-5-[6-(dimethylamino)-9h-purin-9-yl]-4-methoxytetrahydrofuran-2-yl}methoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-3h-purin-7-ium

Formula:

C56H79O38N20P6

Smiles:

CO[C@H]1[C@@H](n2ccc(=O)n(C)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](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]5O[C@H](n6c[n+](C)c7c(=O)nc(N)[nH]c76)[C@@H](O)[C@H]5O)O[C@H](n5cnc6c(N(C)C)ncnc65)[C@@H]4OC)O[C@H](n4cnc5c(N)ncnc54)[C@@H]3OC)O[C@H](n3ccc(N)nc3=O)[C@@H]2OC)[C@H]1O

Aglycone:

CN(C)c1ncnc2c1N=C[N]2.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)OP(=O)(O)OP(=O)(O)OC.C[N+]1=C[N]c2[nH]c(N)nc(=O)c21.Cn1c(=O)cc[nH]c1=O.Nc1cc[nH]c(=O)n1.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.COC1C(O)OC(O)C1O.OC1OC(O)C(O)C1O

Other Identifiers

• LRM

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

AD00626

Formula: C7H8N5

Smiles:

CN(C)c1ncnc2c1N=C[N]2

HBA:	5	RingCount:	2
HBD:	0	FractionCSP3:	0.29
AlogP:	0.45	Num_rotatable_bonds:	1
MolWt:	162.18	Num_heavy_atoms:	12
TPSA:	55.48	NumAromaticRings:	1

AD02306

Formula: C2H9O10P3

Smiles:

COP(=O)(O)OP(=O)(O)OP(=O)(O)OC

HBA:	10	RingCount:	0
HBD:	3	FractionCSP3:	1.0
AlogP:	0.61	Num_rotatable_bonds:	6
MolWt:	286.01	Num_heavy_atoms:	15
TPSA:	148.82	NumAromaticRings:	0

AD03792

Formula: C5H6O2N2

Smiles:

Cn1c(=O)cc[nH]c1=O

HBA:	4	RingCount:	1
HBD:	1	FractionCSP3:	0.2
AlogP:	-0.93	Num_rotatable_bonds:	0
MolWt:	126.11	Num_heavy_atoms:	9
TPSA:	54.86	NumAromaticRings:	1

AD23895

Formula: C6H7ON5

Smiles:

C[N+]1=C[N]c2[nH]c(N)nc(=O)c21

HBA:	6	RingCount:	2
HBD:	3	FractionCSP3:	0.17
AlogP:	-1.1	Num_rotatable_bonds:	0
MolWt:	165.16	Num_heavy_atoms:	12
TPSA:	88.88	NumAromaticRings:	1