Glycoside
GD039776
Name:
nicotinamide-adenine-dinucleotide-5-hydroxy-4-oxonorvalineFormula:
C26H35O18N8P2Smiles:
NC(=O)c1c[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)ccc1[C@@H](O)C(=O)C[C@@H](N)C(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OC.NC(=O)c1c[nH+]ccc1C(O)C(=O)CC(N)C(=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 5 |
| HBD: | 14 | FractionCSP3: | 0.5 |
| AlogP: | -4.61 | Num_rotatable_bonds: | 16 |
| MolWt: | 809.55 | Num_heavy_atoms: | 54 |
| TPSA: | 418.88 | NumAromaticRings: | 3 |
Unique Aglycone
AD00050
Formula: C2H8O7P2
Smiles:
COP(=O)(O)OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 206.03 | Num_heavy_atoms: | 11 |
| TPSA: | 102.29 | NumAromaticRings: | 0 |
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 |
AD24532
Formula: C11H14O5N3
Smiles:
NC(=O)c1c[nH+]ccc1C(O)C(=O)CC(N)C(=O)O| HBA: | 8 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.27 |
| AlogP: | -2.0 | Num_rotatable_bonds: | 6 |
| MolWt: | 268.25 | Num_heavy_atoms: | 19 |
| TPSA: | 157.85 | NumAromaticRings: | 1 |
