Glycoside
GD039733
Name:
nicotinamide adenine dinucleotide 3-pentanone adductFormula:
C26H35O15N7P2Smiles:
CCC(=O)[C@H](C)c1cc[n+]([C@H]2O[C@H](CO[P@](=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]2O)cc1C(N)=OAglycone:
CCC(=O)C(C)c1cc[nH+]cc1C(N)=O.COP(=O)([O-])OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.54 |
| AlogP: | -2.57 | Num_rotatable_bonds: | 14 |
| MolWt: | 747.55 | Num_heavy_atoms: | 50 |
| TPSA: | 338.16 | 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 |
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 |
AD24518
Formula: C11H15O2N2
Smiles:
CCC(=O)C(C)c1cc[nH+]cc1C(N)=O| HBA: | 4 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 0.68 | Num_rotatable_bonds: | 4 |
| MolWt: | 207.25 | Num_heavy_atoms: | 15 |
| TPSA: | 74.3 | NumAromaticRings: | 1 |
