Glycoside
GD037814
Name:
[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1yl)- 3-fluoro-,4- hydroxyoxolan-2-yl]methyl phosphateFormula:
C21H26O13N7FP2Smiles:
NC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2F)c1Aglycone:
COP(=O)(O)OP(=O)([O-])OCC1OC([n+]2cccc(C(N)=O)c2)C(F)C1O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.48 |
| AlogP: | -2.67 | Num_rotatable_bonds: | 11 |
| MolWt: | 665.42 | Num_heavy_atoms: | 44 |
| TPSA: | 300.86 | NumAromaticRings: | 3 |
Unique Aglycone
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 |
AD23739
Formula: C12H17O10N2FP2
Smiles:
COP(=O)(O)OP(=O)([O-])OCC1OC([n+]2cccc(C(N)=O)c2)C(F)C1O| HBA: | 12 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | -1.08 | Num_rotatable_bonds: | 8 |
| MolWt: | 430.22 | Num_heavy_atoms: | 27 |
| TPSA: | 181.55 | NumAromaticRings: | 1 |
