Glycoside
GD039764
Name:
nicotinamide 2-fluoro-adenine dinucleotideFormula:
C21H26O14N7FP2Smiles:
NC(=O)c1ccc[n+]([C@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)nc(F)nc54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c1Aglycone:
COP(=O)([O-])OP(=O)(O)OC.NC(=O)c1ccc[nH+]c1.Nc1nc(F)nc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.48 |
| AlogP: | -3.51 | Num_rotatable_bonds: | 11 |
| MolWt: | 681.42 | Num_heavy_atoms: | 45 |
| TPSA: | 321.09 | NumAromaticRings: | 3 |
Unique Aglycone
AD00068
Formula: C2H7O7P2
Smiles:
COP(=O)([O-])OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.14 | Num_rotatable_bonds: | 4 |
| MolWt: | 205.02 | Num_heavy_atoms: | 11 |
| TPSA: | 105.12 | NumAromaticRings: | 0 |
AD00069
Formula: C6H7ON2
Smiles:
NC(=O)c1ccc[nH+]c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.4 | Num_rotatable_bonds: | 1 |
| MolWt: | 123.13 | Num_heavy_atoms: | 9 |
| TPSA: | 57.23 | NumAromaticRings: | 1 |
AD00084
Formula: C5H3N5F
Smiles:
Nc1nc(F)nc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 0 |
| MolWt: | 152.11 | Num_heavy_atoms: | 11 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
