Glycoside
GD039659
Name:
5'-s-(4-{[(4'-chloro[1,1'-biphenyl]-3-yl)methyl]amino}butyl)-5'-thioadenosineFormula:
C28H31O3N6ClSSmiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CSCCCCNCc2cccc(-c3ccc(Cl)cc3)c2)[C@@H](O)[C@H]1OAglycone:
CSCCCCNCc1cccc(-c2ccc(Cl)cc2)c1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.37 |
| AlogP: | 3.65 | Num_rotatable_bonds: | 11 |
| MolWt: | 555.1 | Num_heavy_atoms: | 38 |
| TPSA: | 131.34 | NumAromaticRings: | 4 |
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 |
AD24494
Formula: C19H22NClS
Smiles:
CSCCCCNCc1cccc(-c2ccc(Cl)cc2)c1| HBA: | 1 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | 5.24 | Num_rotatable_bonds: | 8 |
| MolWt: | 319.9 | Num_heavy_atoms: | 21 |
| TPSA: | 12.03 | NumAromaticRings: | 2 |
