Glycoside
GD039702
Name:
3-acetylpyridine adenine dinucleotideFormula:
C22H26O17N6P3Smiles:
CC(=O)c1ccc[n+]([C@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)([O-])[O-])[C@@H]3O)[C@H](O)[C@@H]2O)c1Aglycone:
CC(=O)c1ccc[nH+]c1.COP(=O)([O-])OP(=O)([O-])OC.Nc1ncnc2c1N=C[N]2.O=P([O-])([O-])OSugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.5 |
| AlogP: | -4.32 | Num_rotatable_bonds: | 13 |
| MolWt: | 739.4 | Num_heavy_atoms: | 48 |
| TPSA: | 350.09 | 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 |
AD00381
Formula: HO4P
Smiles:
O=P([O-])([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -2.19 | Num_rotatable_bonds: | 0 |
| MolWt: | 95.98 | Num_heavy_atoms: | 5 |
| TPSA: | 83.42 | NumAromaticRings: | 0 |
AD11381
Formula: C2H6O7P2
Smiles:
COP(=O)([O-])OP(=O)([O-])OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.77 | Num_rotatable_bonds: | 4 |
| MolWt: | 204.01 | Num_heavy_atoms: | 11 |
| TPSA: | 107.95 | NumAromaticRings: | 0 |
AD24014
Formula: C7H8ON
Smiles:
CC(=O)c1ccc[nH+]c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.14 |
| AlogP: | 0.7 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.15 | Num_heavy_atoms: | 9 |
| TPSA: | 31.21 | NumAromaticRings: | 1 |
