Glycoside
GD039577
Name:
(3s)-5-(3-carboxy-3-hydroxypropyl) nicotinamide-adenine-dinucleotideFormula:
C25H33O17N7P2Smiles:
NC(=O)c1cc(CC[C@@H](O)C(=O)O)c[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)c1Aglycone:
COP(=O)([O-])OP(=O)(O)OC.NC(=O)c1c[nH+]cc(CCC(O)C(=O)O)c1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.52 |
| AlogP: | -4.27 | Num_rotatable_bonds: | 15 |
| MolWt: | 765.52 | Num_heavy_atoms: | 51 |
| TPSA: | 378.62 | 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 |
AD24461
Formula: C10H13O4N2
Smiles:
NC(=O)c1c[nH+]cc(CCC(O)C(=O)O)c1| HBA: | 6 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.3 |
| AlogP: | -1.02 | Num_rotatable_bonds: | 5 |
| MolWt: | 225.22 | Num_heavy_atoms: | 16 |
| TPSA: | 114.76 | NumAromaticRings: | 1 |
