Glycoside
GD027134
Name:
HEPARIN/DIAZENIUMDIOLATE CONJUGATEFormula:
C18H33O16N3S2Smiles:
CO[C@@H]1[C@H](C(=O)O)O[C@H](O[C@@H]2[C@H](CN3CCNCC3)O[C@H](OC)[C@H](NS(=O)(=O)O)[C@H]2OS(=O)(=O)O)[C@H](O)[C@H]1OAglycone:
CN1CCNCC1.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: | 19 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.94 |
| AlogP: | -4.86 | Num_rotatable_bonds: | 11 |
| MolWt: | 611.6 | Num_heavy_atoms: | 39 |
| TPSA: | 269.18 | 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 |
AD17861
Formula: C5H12N2
Smiles:
CN1CCNCC1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.48 | Num_rotatable_bonds: | 0 |
| MolWt: | 100.16 | Num_heavy_atoms: | 7 |
| TPSA: | 15.27 | NumAromaticRings: | 0 |
