Glycoside
GD005012
Name:
HEPARIN/DIAZENIUMDIOLATE CONJUGATEFormula:
C20H37O19N5S2Smiles:
COCON=[N+]([O-])N1CCN(C[C@@H]2O[C@H](OC)[C@H](NS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](OC)[C@H](O)[C@H]2O)CC1Aglycone:
COCON=[N+]([O-])N1CCN(C)CC1.NS(=O)(=O)O.O=S(=O)(O)OSugarmoiety:
COC1OC(O)C(OC2OC(C(=O)O)C(OC)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.95 |
| AlogP: | -4.73 | Num_rotatable_bonds: | 15 |
| MolWt: | 715.67 | Num_heavy_atoms: | 46 |
| TPSA: | 317.28 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00083
Formula: H3O3NS
Smiles:
NS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -1.25 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.09 | Num_heavy_atoms: | 5 |
| TPSA: | 80.39 | NumAromaticRings: | 0 |
AD04298
Formula: C7H16O3N4
Smiles:
COCON=[N+]([O-])N1CCN(C)CC1| HBA: | 7 | RingCount: | 1 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.35 | Num_rotatable_bonds: | 4 |
| MolWt: | 204.23 | Num_heavy_atoms: | 14 |
| TPSA: | 63.37 | NumAromaticRings: | 0 |
