GD040460

Name:

[(2~{r},3~{r},4~{r},5~{r})-5-(6-azanyl-7,8-dihydropurin-9-yl)-2-[[[[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-4-methoxy-oxolan-3-yl] [(2~{r},3~{s},4~{r},5~{s})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphate

Formula:

C31H46O25N12P4

Smiles:

CO[C@H]1[C@@H](N2CNc3c(N)ncnc32)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](N3CN(C)c4c3nc(N)[nH]c4=O)[C@@H](O)[C@H]2O)[C@H]1OP(=O)(O)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O

Aglycone:

CN1CNc2nc(N)[nH]c(=O)c21.COP(=O)(O)O.COP(=O)(O)OP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1NCN2.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:

COC1OC(O)OC1O.OC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O

Other Identifiers

• YG4

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

AD00106

Formula: C4H4O2N2

Smiles:

O=c1cc[nH]c(=O)[nH]1

HBA:	4	RingCount:	1
HBD:	2	FractionCSP3:	0.0
AlogP:	-0.94	Num_rotatable_bonds:	0
MolWt:	112.09	Num_heavy_atoms:	8
TPSA:	65.72	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

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

AD24777

Formula: C5H7N5

Smiles:

Nc1ncnc2c1NCN2

HBA:	5	RingCount:	2
HBD:	4	FractionCSP3:	0.2
AlogP:	-0.15	Num_rotatable_bonds:	0
MolWt:	137.15	Num_heavy_atoms:	10
TPSA:	75.86	NumAromaticRings:	1