Glycoside
GD039260
Name:
heparin disaccharide i-sFormula:
C12H15O19NS3Smiles:
O=C([O-])C1=C[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]2[C@@H](COS(=O)(=O)[O-])O[C@@H](O)[C@@H](NS(=O)(=O)[O-])[C@H]2O)O1Aglycone:
COS(=O)(=O)[O-].NS(=O)(=O)[O-].O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(O)O1Sugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.75 |
| AlogP: | -7.46 | Num_rotatable_bonds: | 10 |
| MolWt: | 573.44 | Num_heavy_atoms: | 35 |
| TPSA: | 330.6 | NumAromaticRings: | 0 |
Unique Aglycone
AD00581
Formula: CH3O4S
Smiles:
COS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.1 | Num_heavy_atoms: | 6 |
| TPSA: | 66.43 | NumAromaticRings: | 0 |
AD00924
Formula: H2O3NS
Smiles:
NS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -1.59 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.09 | Num_heavy_atoms: | 5 |
| TPSA: | 83.22 | NumAromaticRings: | 0 |
AD10804
Formula: C6H6O9S
Smiles:
O=C([O-])C1=CC(O)C(OS(=O)(=O)[O-])C(O)O1| HBA: | 9 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.5 |
| AlogP: | -3.82 | Num_rotatable_bonds: | 3 |
| MolWt: | 254.17 | Num_heavy_atoms: | 16 |
| TPSA: | 156.25 | NumAromaticRings: | 0 |
