Glycoside
GD040276
Name:
5'-([(3s)-3-amino-3-carboxypropyl]{3-[(4r)-7,8-dichloro-1,2,3,4-tetrahydroisoquinolin-4-yl]propyl}amino)-5'-deoxyadenosineFormula:
C28H34O5N8Cl2Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CN(CCC[C@H]2CNCc3c2ccc(Cl)c3Cl)CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1OAglycone:
CN(CCCC1CNCc2c1ccc(Cl)c2Cl)CCC(N)C(=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.54 |
| AlogP: | 1.11 | Num_rotatable_bonds: | 11 |
| MolWt: | 609.52 | Num_heavy_atoms: | 41 |
| TPSA: | 197.9 | 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 |
AD24713
Formula: C19H25O2N3Cl2
Smiles:
CN(CCCC1CNCc2c1ccc(Cl)c2Cl)CCC(N)C(=O)O| HBA: | 5 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.59 |
| AlogP: | 2.69 | Num_rotatable_bonds: | 8 |
| MolWt: | 374.31 | Num_heavy_atoms: | 24 |
| TPSA: | 78.59 | NumAromaticRings: | 1 |
