GD038497

Name:

[(2~{s},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]methylsulfanyl-[[[(3~{r},4~{s})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-phosphinic acid

Formula:

C21H30O16N10P3S2

Smiles:

C[n+]1cn([C@H]2O[C@H](CSP(=O)(O)OP(=O)(O)OP(=O)(O)SCC3OC(n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c2[nH]c(N)nc(=O)c21

Aglycone:

CSP(=O)(O)OP(=O)(O)OP(=O)(O)SC.C[N+]1=C[N]c2[nH]c(N)nc(=O)c21.Nc1nc2c(c(=O)[nH]1)N=C[N]2

Sugarmoiety:

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

Other Identifiers

• AKW

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

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

AD24037

Formula: C2H9O8P3S2

Smiles:

CSP(=O)(O)OP(=O)(O)OP(=O)(O)SC

HBA:	8	RingCount:	0
HBD:	3	FractionCSP3:	1.0
AlogP:	2.05	Num_rotatable_bonds:	6
MolWt:	318.14	Num_heavy_atoms:	15
TPSA:	130.36	NumAromaticRings:	0