Glycoside
GD039752
Name:
3-aminomethyl-pyridinium-adenine-dinucleotideFormula:
C21H29O13N7P2Smiles:
NCc1ccc[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.NCc1ccc[nH+]c1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 5 |
| HBD: | 9 | FractionCSP3: | 0.52 |
| AlogP: | -3.29 | Num_rotatable_bonds: | 11 |
| MolWt: | 649.45 | Num_heavy_atoms: | 43 |
| TPSA: | 304.02 | 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 |
AD24525
Formula: C6H9N2
Smiles:
NCc1ccc[nH+]c1| HBA: | 2 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | -0.04 | Num_rotatable_bonds: | 1 |
| MolWt: | 109.15 | Num_heavy_atoms: | 8 |
| TPSA: | 40.16 | NumAromaticRings: | 1 |
