GD039520

Name:

[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{s})-5-[(9~{s},11~{r})-15,16-dimethyl-11-oxidanyl-5,7-bis(oxidanylidene)-9-phenyl-2,4,6,12-tetrazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]-2,3,4-tris(oxidanyl)pentyl] hydrogen phosphate

Formula:

C36H49O16N9P2

Smiles:

Cc1cc2c(cc1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)CNC(=O)NC(=O)C[C@@H](c1ccccc1)C[C@@H](O)N2

Aglycone:

COP(=O)(O)O[PH](=O)O.Cc1cc2c(cc1C)N(C)CNC(=O)NC(=O)CC(c1ccccc1)CC(O)N2.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1O

Other Identifiers

• KWM

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

AD02733

Formula: CH6O6P2

Smiles:

COP(=O)(O)O[PH](=O)O

HBA:	6	RingCount:	0
HBD:	2	FractionCSP3:	1.0
AlogP:	0.13	Num_rotatable_bonds:	3
MolWt:	176.0	Num_heavy_atoms:	9
TPSA:	93.06	NumAromaticRings:	0

AD24432

Formula: C22H28O3N4

Smiles:

Cc1cc2c(cc1C)N(C)CNC(=O)NC(=O)CC(c1ccccc1)CC(O)N2

HBA:	7	RingCount:	3
HBD:	4	FractionCSP3:	0.36
AlogP:	2.83	Num_rotatable_bonds:	1
MolWt:	396.49	Num_heavy_atoms:	29
TPSA:	93.7	NumAromaticRings:	2