Glycoside
GD040360
Name:
Agn-Pc-09M3NiFormula:
C19H19O6N5Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CCC(=O)c2cccc(C(=O)O)c2)[C@@H](O)[C@H]1OAglycone:
CCC(=O)c1cccc(C(=O)O)c1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.32 |
| AlogP: | 0.39 | Num_rotatable_bonds: | 6 |
| MolWt: | 413.39 | Num_heavy_atoms: | 30 |
| TPSA: | 173.68 | 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 |
AD24736
Formula: C10H10O3
Smiles:
CCC(=O)c1cccc(C(=O)O)c1| HBA: | 3 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.2 |
| AlogP: | 1.98 | Num_rotatable_bonds: | 3 |
| MolWt: | 178.19 | Num_heavy_atoms: | 13 |
| TPSA: | 54.37 | NumAromaticRings: | 1 |
