Glycoside
GD040525
Name:
isonicotinic-acetyl-nicotinamide-adenine dinucleotideFormula:
C27H30O15N8P2Smiles:
NC(=O)c1c[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]2O)ccc1C(=O)c1ccncc1Aglycone:
COP(=O)([O-])OP(=O)(O)OC.NC(=O)c1c[nH+]ccc1C(=O)c1ccncc1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.37 |
| AlogP: | -3.02 | Num_rotatable_bonds: | 13 |
| MolWt: | 768.53 | Num_heavy_atoms: | 52 |
| TPSA: | 351.05 | NumAromaticRings: | 4 |
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 |
AD18127
Formula: C12H10O2N3
Smiles:
NC(=O)c1c[nH+]ccc1C(=O)c1ccncc1| HBA: | 5 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | 0.23 | Num_rotatable_bonds: | 3 |
| MolWt: | 228.23 | Num_heavy_atoms: | 17 |
| TPSA: | 87.19 | NumAromaticRings: | 2 |
