GD039109

Name:

[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-azanyl-4,5-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-4-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Formula:

C31H45O22N15P4S

Smiles:

CN1CN([C@H]2O[C@H](COP(=O)(O)O[P@](=O)(S)OP(=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3OP(=O)(O)OC[C@H]3O[C@H](N4C=NC5C(N)=NC=NC54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21

Aglycone:

CN1CNc2nc(N)[nH]c(=O)c21.COP(=O)(O)O.COP(=O)(O)OP(=O)(S)OP(=O)(O)OC.NC1=NC=NC2NC=NC12.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

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

Other Identifiers

• G0Z

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

AD03951

Formula: C6H9ON5

Smiles:

CN1CNc2nc(N)[nH]c(=O)c21

HBA:	6	RingCount:	2
HBD:	4	FractionCSP3:	0.33
AlogP:	-0.83	Num_rotatable_bonds:	0
MolWt:	167.17	Num_heavy_atoms:	12
TPSA:	87.04	NumAromaticRings:	1

AD24288

Formula: C2H9O9P3S

Smiles:

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

HBA:	9	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	1.55	Num_rotatable_bonds:	6
MolWt:	302.07	Num_heavy_atoms:	15
TPSA:	128.59	NumAromaticRings:	0

AD24289

Formula: C5H7N5

Smiles:

NC1=NC=NC2NC=NC12

HBA:	5	RingCount:	2
HBD:	3	FractionCSP3:	0.4
AlogP:	-1.29	Num_rotatable_bonds:	0
MolWt:	137.15	Num_heavy_atoms:	10
TPSA:	75.13	NumAromaticRings:	0