GD040456

Name:

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

Formula:

C22H32O16N10P3S

Smiles:

CO[C@H]1[C@@H](O)[C@@H](COP(=O)(O)O[P@](=O)(S)OP(=O)(O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)O[C@@H]1n1c[n+](C)c2c(O)nc(N)nc21

Aglycone:

COP(=O)(O)OP(=O)(S)OP(=O)(O)OC.C[N+]1=C[N]c2nc(N)nc(O)c21.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

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

Other Identifiers

• YDZ

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

AD02044

Formula: C6H7ON5

Smiles:

C[N+]1=C[N]c2nc(N)nc(O)c21

HBA:	6	RingCount:	2
HBD:	3	FractionCSP3:	0.17
AlogP:	-0.68	Num_rotatable_bonds:	0
MolWt:	165.16	Num_heavy_atoms:	12
TPSA:	89.14	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