GD038193

Name:

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

Formula:

C22H34O19N10P4S2

Smiles:

C[n+]1cn([C@H]2O[C@H](CO[P@](=O)(S)OP(=O)(O)OP(=O)(O)O[P@](=O)(S)OC[C@H]3O[C@H](n4c[n+](C)c5c(=O)nc(N)[nH]c54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c2[nH]c(N)nc(=O)c21

Aglycone:

COP(=O)(S)OP(=O)(O)OP(=O)(O)OP(=O)(S)OC.C[N+]1=C[N]c2[nH]c(N)nc(=O)c21.C[N+]1=C[N]c2[nH]c(N)nc(=O)c21

Sugarmoiety:

OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O

Other Identifiers

• 6VQ

AD12428

Formula: C2H10O11P4S2

Smiles:

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

HBA:	11	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	2.61	Num_rotatable_bonds:	8
MolWt:	398.12	Num_heavy_atoms:	19
TPSA:	154.89	NumAromaticRings:	0

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