GD037676

Name:

[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[(1r,3r,3as)-3-[2-(benzyloxy)-3-fluorophenyl]-1-hydroxy-10,11-dimethyl-4,6-dioxo-2,3,5,6-tetrahydro-1h-benzo[g]pyrrolo[2,1-e]pteridin-8(4h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate

Formula:

C43H48O17N9FP2

Smiles:

Cc1cc2c(cc1C)N1[C@@H](O)C[C@@H](c3cccc(F)c3OCc3ccccc3)[C@@]13C(=O)NC(=O)N=C3N2C[C@@H](O)[C@@H](O)[C@@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

Aglycone:

COP(=O)(O)O[PH](=O)O.Cc1cc2c(cc1C)N1C(O)CC(c3cccc(F)c3OCc3ccccc3)C13C(=O)NC(=O)N=C3N2C.Nc1ncnc2c1N=C[N]2

Sugarmoiety:

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

Other Identifiers

• 12F

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

AD23696

Formula: C29H27O4N4F

Smiles:

Cc1cc2c(cc1C)N1C(O)CC(c3cccc(F)c3OCc3ccccc3)C13C(=O)NC(=O)N=C3N2C

HBA:	8	RingCount:	6
HBD:	2	FractionCSP3:	0.28
AlogP:	4.17	Num_rotatable_bonds:	4
MolWt:	514.56	Num_heavy_atoms:	38
TPSA:	94.47	NumAromaticRings:	3