Glycoside
GD112686
Name:
2-[6-(N-benzoylbenzamido)-9H-purin-9-yl]-4-(benzoyloxy)-5-(hydroxymethyl)oxolan-3-yl benzoateFormula:
C38H29O8N5Smiles:
O=C(O[C@@H]1[C@H](CO)O[C@@H](n2cnc3c(N(C(=O)c4ccccc4)C(=O)c4ccccc4)ncnc32)[C@@H]1OC(=O)c1ccccc1)c1ccccc1Aglycone:
O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1N=C[N]2Sugarmoiety:
OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 1 | FractionCSP3: | 0.13 |
| AlogP: | 4.65 | Num_rotatable_bonds: | 9 |
| MolWt: | 683.68 | Num_heavy_atoms: | 51 |
| TPSA: | 163.04 | NumAromaticRings: | 6 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD44787
Formula: C19H12O2N5
Smiles:
O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ncnc2c1N=C[N]2| HBA: | 7 | RingCount: | 4 |
| HBD: | 0 | FractionCSP3: | 0.0 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 3 |
| MolWt: | 342.34 | Num_heavy_atoms: | 26 |
| TPSA: | 89.62 | NumAromaticRings: | 3 |
